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

• ChemBase编号: 542137
• 分子式: C23H29N3O5S
• 平均质量: 459.55846
• 单一同位素质量: 459.18279204
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cscc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C23H29N3O5S/c1-30-23(29)21-18-5-9-25(22(28)17-6-14-32-16-17)10-11-26(18)20(27)15-19(21)31-13-12-24-7-3-2-4-8-24/h6,14-16H,2-5,7-13H2,1H3
• InChIKey: KDXARGNVJIXBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(thiophene-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(thiophene-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-(3-thienylcarbonyl)-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): -1.8571107
• LogD (pH = 7.4): -0.19410814
• Log P: 1.2514985
• 摩尔折射率: 124.5484 cm^3
• 极化性: 46.570293 Å^3
• 极化表面积: 79.39 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: 2.11
• LOG S: -2.9
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6