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

• ChemBase编号: 500108
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCCc1ccccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C28H31N3O5/c1-35-28(34)27-23-14-16-30(25(32)13-6-5-11-21-9-3-2-4-10-21)17-18-31(23)26(33)19-24(27)36-20-22-12-7-8-15-29-22/h2-4,7-10,12,15,19H,5-6,11,13-14,16-18,20H2,1H3
• InChIKey: QUBVJSLFKMLPPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(5-phenylpentanoyl)-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-(5-phenylpentanoyl)-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-(5-phenylpentanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4963152
• LogD (pH = 7.4): 2.5040898
• Log P: 2.50419
• 摩尔折射率: 137.0694 cm^3
• 极化性: 52.195885 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -5.51
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 9