methyl 3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 720435
• 分子式: C24H26N2O4S2
• 平均质量: 470.60424
• 单一同位素质量: 470.13339932
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(SC)cc1)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C24H26N2O4S2/c1-29-24(28)23-20-7-9-25(14-17-3-5-19(31-2)6-4-17)10-11-26(20)22(27)13-21(23)30-15-18-8-12-32-16-18/h3-6,8,12-13,16H,7,9-11,14-15H2,1-2H3
• InChIKey: WNNDPWMPLHQYKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[4-(methylthio)benzyl]-7-oxo-9-(3-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5490191
• LogD (pH = 7.4): 3.1101413
• Log P: 3.3785825
• 摩尔折射率: 131.4297 cm^3
• 极化性: 49.652782 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.32
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6