methyl 3-(1-methylcyclohexanecarbonyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 326008
• 分子式: C25H32N2O5S
• 平均质量: 472.59698
• 单一同位素质量: 472.20319313
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1(C)CCCCC1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C25H32N2O5S/c1-25(9-4-3-5-10-25)24(30)26-11-6-19-22(23(29)31-2)20(16-21(28)27(19)13-12-26)32-14-7-18-8-15-33-17-18/h8,15-17H,3-7,9-14H2,1-2H3
• InChIKey: LYXBPKIIABOOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-methylcyclohexanecarbonyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(1-methylcyclohexanecarbonyl)-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-methylcyclohexyl)carbonyl]-7-oxo-9-[2-(3-thienyl)ethoxy]-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): 3.210959
• LogD (pH = 7.4): 3.2109642
• Log P: 3.2109642
• 摩尔折射率: 128.7876 cm^3
• 极化性: 48.82456 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.92
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6