methyl 3-[(2,3-dimethoxyphenyl)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: 510253
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(c(OC)ccc1)OC)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C27H31N3O6/c1-33-22-9-6-7-19(26(22)34-2)18-29-13-10-21-25(27(32)35-3)23(17-24(31)30(21)15-14-29)36-16-11-20-8-4-5-12-28-20/h4-9,12,17H,10-11,13-16,18H2,1-3H3
• InChIKey: LVFJWNYZCQULPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,3-dimethoxyphenyl)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-[(2,3-dimethoxyphenyl)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-(2,3-dimethoxybenzyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.018380543
• LogD (pH = 7.4): 1.5826844
• Log P: 1.755393
• 摩尔折射率: 136.5117 cm^3
• 极化性: 52.035286 Å^3
• 极化表面积: 90.43 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: 8
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.22
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 7