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

• ChemBase编号: 841288
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(c1ccccc1)OC)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C25H30N2O6/c1-31-23(17-8-4-3-5-9-17)24(29)26-13-12-19-22(25(30)32-2)20(33-18-10-6-7-11-18)16-21(28)27(19)15-14-26/h3-5,8-9,16,18,23H,6-7,10-15H2,1-2H3
• InChIKey: BHLCAGXWYFRMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-(2-methoxy-2-phenylacetyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-(2-methoxy-2-phenylacetyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[methoxy(phenyl)acetyl]-7-oxo-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): 1.8648812
• LogD (pH = 7.4): 1.8648812
• Log P: 1.8648812
• 摩尔折射率: 123.8355 cm^3
• 极化性: 47.24865 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.93
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5