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

• ChemBase编号: 833586
• 分子式: C26H25N3O7
• 平均质量: 491.4926
• 单一同位素质量: 491.16925016
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H25N3O7/c1-33-26(32)25-19-7-9-28(23(30)13-17-5-6-20-21(12-17)36-16-35-20)10-11-29(19)24(31)14-22(25)34-15-18-4-2-3-8-27-18/h2-6,8,12,14H,7,9-11,13,15-16H2,1H3
• InChIKey: GQONFVNITURPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(1,3-benzodioxol-5-ylacetyl)-7-oxo-9-(2-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): 0.785843
• LogD (pH = 7.4): 0.79361725
• Log P: 0.7937173
• 摩尔折射率: 129.0333 cm^3
• 极化性: 49.27645 Å^3
• 极化表面积: 107.5 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: 2.54
• LOG S: -3.51
• 极化表面积: 109.19 Å^2
• 可自由旋转的化学键: 6