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

• ChemBase编号: 374144
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cc(c(cc1)C)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C27H35N3O5/c1-19-7-8-21(17-20(19)2)26(32)29-12-9-22-25(27(33)34-3)23(18-24(31)30(22)14-13-29)35-16-15-28-10-5-4-6-11-28/h7-8,17-18H,4-6,9-16H2,1-3H3
• InChIKey: VEMZTKQZLWVNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,4-dimethylbenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3,4-dimethylbenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3,4-dimethylbenzoyl)-7-oxo-9-[2-(1-piperidinyl)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): -0.61071
• LogD (pH = 7.4): 1.0522927
• Log P: 2.4978993
• 摩尔折射率: 137.525 cm^3
• 极化性: 51.378372 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: 3.28
• LOG S: -4.15
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6