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

• ChemBase编号: 339220
• 分子式: C25H25N3O6
• 平均质量: 463.4825
• 单一同位素质量: 463.17433554
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c3OCOc3ccc1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C25H25N3O6/c1-31-25(30)23-19-7-9-27(14-18-5-2-6-20-24(18)34-16-33-20)10-11-28(19)22(29)12-21(23)32-15-17-4-3-8-26-13-17/h2-6,8,12-13H,7,9-11,14-16H2,1H3
• InChIKey: CNTMTLPSUQMGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2H-1,3-benzodioxol-4-ylmethyl)-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-(2H-1,3-benzodioxol-4-ylmethyl)-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-4-ylmethyl)-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): -0.21778232
• LogD (pH = 7.4): 1.2218188
• Log P: 1.3754843
• 摩尔折射率: 125.175 cm^3
• 极化性: 47.708958 Å^3
• 极化表面积: 90.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.18
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 6