C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3R,3aS,9aR)- (9ci, ACI)

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Detail Produk

Tag produk

Sifat fisik

Sifat fisik utama	Nilai	Kondisi
Berat molekul	528.55	-
Leluh Titik (Eksperimental)	129.5-130 ° C.	-
Titik didih (diprediksi)	688.2 ± 65.0 ° C.	Tekan: 760 Torr
Kepadatan (diprediksi)	1,35 ± 0,1 g/cm3	Temp: 20 ° C; Tekan: 760 Torr
pKa (diprediksi)	12,51 ± 0,40	Sebagian besar suhu asam: 25 ° C

Nama dan pengenal lainnya

Senyum kanonik O = C1N = C2OC3C (O) C (OC3N2C = C1) COC (C = 4C = CC = CC4) (C5 = CC = C (OC) C = C5) C6 = CC = C (OC) C = C6
Senyum isomerik C (OC [C@H] 1O [c @@] 2 ([c@] ([c @@ h] 1o) (oc = 3n2c = cc (= o) n3) [h]) [h]) (c4 = cc = c (oc) c = c4) (c5 = cc = c (oc) c1 = c6 = C6 = C4) (C5 = CC = C (OC) C1 = C6 = C6 = C6
Inci
Inci = 1S/C30H28N2O7/C1-35-22-12-8-20 (9-13-22) 30 (19-6-4-3-5-7-19,21-10-14-23 (36-2) 15-11-21) 37-18-24 (34) 27-28 (38-24) 32-18-18-26 (34) (38-28 (38-24) 37-18-24 (34) (38-28) (38-24) 37-18-24 (34) (38-24) 37-18-24 (38-28) (38-24) (38-24) (38-24) (38-24) (38-24) (38-24) 37-) 16-25 (33) 31-29 (32) 39-27/H3-17,24,26-28,34H, 18H2,1-2H3/T24-, 26-, 27+, 28-/M1/S1
Kunci Inchi
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2 nama lain untuk zat ini
(2R,3R,3aS,9aR)-2-[[Bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4,5]oxazolo[3,2-a] pyrimidin-6-one (ACI); 6h-furo [2 ′, 3 ′: 4,5] oxazolo [3,2-A] pirimidin-6-satu, 2-[[BIS (4-methoxyphenyl) phenylmethoxy] metil] -2,3A, 9a-

Tetrahydro-3-hydroxy-, [2r- (2α, 3β, 3Aβ, 9Aβ)]-(ZCI)

Properti Eksperimental

Properti tersedia

Panas

Panas

Milik	Nilai	Kondisi	Sumber
Titik lebur	129.5-130 ° C.	(1) Cas

(1) Szlenkier, Maurycy; Nukleosida, Nukleotida & Asam Nukleat, (2016), 35 (8), 410-425, Caplus

Spektrum eksperimental

Spektrum tersedia

1H nmr

13C NMR

Massa

Prediksi Properties

Properti tersedia

Biologis

Kimia

Kepadatan

Lipinski

Terkait struktur

Panas

Biologis

Milik	Nilai	Kondisi	Sumber
Faktor biokonsentrasi	1360	pH 1; Temp: 25 ° C.	(1) ACD
Faktor biokonsentrasi	1360	pH 2; Temp: 25 ° C.	(1) ACD
Faktor biokonsentrasi	1360	pH 3; Temp: 25 ° C.	(1) ACD
Faktor biokonsentrasi	1360	pH 4; Temp: 25 ° C.	(1) ACD
Faktor biokonsentrasi	1360	pH 5; Temp: 25 ° C.	(1) ACD
Faktor biokonsentrasi	1360	pH 6; Temp: 25 ° C.	(1) ACD
Faktor biokonsentrasi	1360	pH 7; Temp: 25 ° C.	(1) ACD

Milik	Nilai	Kondisi	Sumber
Faktor biokonsentrasi	1360	pH 8; Temp: 25 ° C.	(1) ACD
Faktor biokonsentrasi	1360	pH 9; Temp: 25 ° C.	(1) ACD
Faktor biokonsentrasi	1350	pH 10; Temp: 25 ° C.	(1) ACD

Kimia

Milik	Nilai	Kondisi	Sumber
Koc	6080	pH 1; Temp: 25 ° C.	(1) ACD
Koc	6080	pH 2; Temp: 25 ° C.	(1) ACD
Koc	6080	pH 3; Temp: 25 ° C.	(1) ACD
Koc	6080	pH 4; Temp: 25 ° C.	(1) ACD
Koc	6080	pH 5; Temp: 25 ° C.	(1) ACD
Koc	6080	pH 6; Temp: 25 ° C.	(1) ACD
Koc	6080	pH 7; Temp: 25 ° C.	(1) ACD
Koc	6080	pH 8; Temp: 25 ° C.	(1) ACD
Koc	6070	pH 9; Temp: 25 ° C.	(1) ACD
Koc	6060	pH 10; Temp: 25 ° C.	(1) ACD
logd	4.42	pH 1; Temp: 25 ° C.	(1) ACD
logd	4.42	pH 2; Temp: 25 ° C.	(1) ACD
logd	4.42	pH 3; Temp: 25 ° C.	(1) ACD
logd	4.42	pH 4; Temp: 25 ° C.	(1) ACD
logd	4.42	pH 5; Temp: 25 ° C.	(1) ACD
logd	4.42	pH 6; Temp: 25 ° C.	(1) ACD
logd	4.42	pH 7; Temp: 25 ° C.	(1) ACD
logd	4.42	pH 8; Temp: 25 ° C.	(1) ACD
logd	4.42	pH 9; Temp: 25 ° C.	(1) ACD
logd	4.42	pH 10; Temp: 25 ° C.	(1) ACD
logp	4.424 ± 0,618	Temp: 25 ° C.	(1) ACD
Kelarutan intrinsik massa	5.8 x 10-4 g/l	Temp: 25 ° C.	(1) ACD
Kelarutan massal	5.8 x 10-4 g/l	pH 1; Temp: 25 ° C.	(1) ACD
Kelarutan massal	5.8 x 10-4 g/l	pH 2; Temp: 25 ° C.	(1) ACD
Kelarutan massal	5.8 x 10-4 g/l	pH 3; Temp: 25 ° C.	(1) ACD
Kelarutan massal	5.8 x 10-4 g/l	pH 4; Temp: 25 ° C.	(1) ACD
Kelarutan massal	5.8 x 10-4 g/l	pH 5; Temp: 25 ° C.	(1) ACD

Milik	Nilai	Kondisi	Sumber
Kelarutan massal	5.8 x 10-4 g/l	pH 6; Temp: 25 ° C.	(1) ACD
Kelarutan massal	5.8 x 10-4 g/l	pH 7; Temp: 25 ° C.	(1) ACD
Kelarutan massal	5.8 x 10-4 g/l	pH 8; Temp: 25 ° C.	(1) ACD
Kelarutan massal	5.8 x 10-4 g/l	pH 9; Temp: 25 ° C.	(1) ACD
Kelarutan massal	5.8 x 10-4 g/l	pH 10; Temp: 25 ° C.	(1) ACD
Kelarutan massal	5.8 x 10-4 g/l	Air PH 7.00 yang tidak terikat; Temp: 25 ° C.	(1) ACD
Kelarutan intrinsik molar	1.1 x 10-6 mol/L	Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	pH 1; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	pH 2; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	pH 3; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	pH 4; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	pH 5; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	pH 6; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	pH 7; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	pH 8; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	pH 9; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	pH 10; Temp: 25 ° C.	(1) ACD
Kelarutan molar	1.1 x 10-6 mol/L	Air PH 7.00 yang tidak terikat; Temp: 25 ° C.	(1) ACD
Berat molekul	528.55
PKA	12,51 ± 0,40	Sebagian besar suhu asam: 25 ° C	(1) ACD
PKA	-4.70 ± 0,60	Paling Basa Temp: 25 ° C	(1) ACD
Tekanan uap	6.91 x 10-20 torr	Temp: 25 ° C.	(1) ACD

Kepadatan

Milik	Nilai	Kondisi	Sumber
Kepadatan	1,35 ± 0,1 g/cm3	Temp: 20 ° C; Tekan: 760 Torr	(1) ACD
Volume molar	389,8 ± 7,0 cm3/mol	Temp: 20 ° C; Tekan: 760 Torr	(1) ACD

Lipinski

Milik	Nilai	Kondisi	Sumber
Ikatan yang dapat diputar secara bebas	9	(1) ACD

Milik	Nilai	Kondisi	Sumber
H akseptor	9		(1) ACD
H donor	1		(1) ACD
H donor/jumlah akseptor	10		(1) ACD
logp	4.424 ± 0,618	Temp: 25 ° C.	(1) ACD
Berat molekul	528.55

Terkait struktur

Milik	Nilai	Kondisi	Sumber
Area Permukaan Kutub	99.1 A2	(1) ACD

Panas

Milik	Nilai	Kondisi	Sumber
Titik didih	688.2 ± 65.0 ° C.	Tekan: 760 Torr	(1) ACD
Entalpi penguapan	105,96 ± 3,0 kJ/mol	Tekan: 760 Torr	(1) ACD
Titik nyala	370.0 ± 34.3 ° C.		(1) ACD