methyl 3-[(2-ethoxyphenyl)methyl]-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: 482118
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OCC)cccc1)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCCc1ccccn1
• InChI: InChI=1S/C27H31N3O5/c1-3-34-23-10-5-4-8-20(23)19-29-14-11-22-26(27(32)33-2)24(18-25(31)30(22)16-15-29)35-17-12-21-9-6-7-13-28-21/h4-10,13,18H,3,11-12,14-17,19H2,1-2H3
• InChIKey: GQKGGCMVFKDDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-ethoxyphenyl)methyl]-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-[(2-ethoxyphenyl)methyl]-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-(2-ethoxybenzyl)-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2925268
• LogD (pH = 7.4): 2.0171196
• Log P: 2.2698722
• 摩尔折射率: 134.7971 cm^3
• 极化性: 51.343136 Å^3
• 极化表面积: 81.2 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: 7
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.18
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7