methyl 3-(6-methylpyridine-3-carbonyl)-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: 351596
• 分子式: C24H25N3O5S
• 平均质量: 467.5374
• 单一同位素质量: 467.15149192
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cnc(cc1)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C24H25N3O5S/c1-16-3-4-18(14-25-16)23(29)26-8-5-19-22(24(30)31-2)20(13-21(28)27(19)10-9-26)32-11-6-17-7-12-33-15-17/h3-4,7,12-15H,5-6,8-11H2,1-2H3
• InChIKey: PALLVMGNXKOYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(6-methylpyridine-3-carbonyl)-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-(6-methylpyridine-3-carbonyl)-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-[(6-methyl-3-pyridinyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2806376
• LogD (pH = 7.4): 1.3089459
• Log P: 1.30932
• 摩尔折射率: 126.1895 cm^3
• 极化性: 46.93221 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -5.16
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6