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

• ChemBase编号: 313881
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(cc(cc1)OC)OC)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C26H29N3O6/c1-32-20-7-6-19(22(13-20)33-2)16-28-10-8-21-25(26(31)34-3)23(14-24(30)29(21)12-11-28)35-17-18-5-4-9-27-15-18/h4-7,9,13-15H,8,10-12,16-17H2,1-3H3
• InChIKey: DRTWEROLEMFMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2,4-dimethoxyphenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(2,4-dimethoxyphenyl)methyl]-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2,4-dimethoxybenzyl)-7-oxo-9-(3-pyridinylmethoxy)-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): -0.17206217
• LogD (pH = 7.4): 1.2783303
• Log P: 1.4369084
• 摩尔折射率: 132.3345 cm^3
• 极化性: 50.267387 Å^3
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.4
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 6