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

• ChemBase编号: 452857
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: c12c(c(cc(=O)n1CCN(CC2)CCCc1ccccc1)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C27H31N3O4/c1-33-27(32)26-23-12-16-29(15-7-10-21-8-3-2-4-9-21)17-18-30(23)25(31)20-24(26)34-19-13-22-11-5-6-14-28-22/h2-6,8-9,11,14,20H,7,10,12-13,15-19H2,1H3
• InChIKey: VKNVMDWSDVGSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(3-phenylpropyl)-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(3-phenylpropyl)-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(3-phenylpropyl)-9-[2-(2-pyridinyl)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): 0.11521782
• LogD (pH = 7.4): 2.0678146
• Log P: 2.8039653
• 摩尔折射率: 132.9413 cm^3
• 极化性: 50.58801 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.55
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9