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

• ChemBase编号: 355292
• 分子式: C23H28N2O6
• 平均质量: 428.47822
• 单一同位素质量: 428.19473663
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COC)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COCC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1ccccc1
• InChI: InChI=1S/C23H28N2O6/c1-29-16-21(27)24-11-10-18-22(23(28)30-2)19(15-20(26)25(18)13-12-24)31-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3
• InChIKey: COHWQLFUHRHZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(methoxyacetyl)-7-oxo-9-(3-phenylpropoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 19.821575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0314529
• LogD (pH = 7.4): 1.0314529
• Log P: 1.0314529
• 摩尔折射率: 117.033 cm^3
• 极化性: 44.23023 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.97
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7