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

• ChemBase编号: 401819
• 分子式: C27H25N3O6
• 平均质量: 487.5039
• 单一同位素质量: 487.17433554
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1oc3c(c1)cccc3)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C27H25N3O6/c1-34-27(33)25-20-9-12-29(26(32)23-16-18-6-2-3-8-21(18)36-23)13-14-30(20)24(31)17-22(25)35-15-10-19-7-4-5-11-28-19/h2-8,11,16-17H,9-10,12-15H2,1H3
• InChIKey: SYQDQJNIEKEWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(1-benzofuran-2-carbonyl)-7-oxo-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 3-(1-benzofuran-2-carbonyl)-7-oxo-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1-benzofuran-2-ylcarbonyl)-7-oxo-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

• 极化性: 50.8508 Å^3
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3185011
• LogD (pH = 7.4): 1.5034461
• Log P: 1.5064558
• 摩尔折射率: 132.633 cm^3

Provided by Chembridge

• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 2.16
• LOG S: -5.53