methyl 3-(6-methylpyridine-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 405017
• 分子式: C27H29N3O5
• 平均质量: 475.53626
• 单一同位素质量: 475.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cnc(cc1)C)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C27H29N3O5/c1-19-10-11-21(18-28-19)26(32)29-13-12-22-25(27(33)34-2)23(17-24(31)30(22)15-14-29)35-16-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,17-18H,6,9,12-16H2,1-2H3
• InChIKey: ZLOBDGVBLLXSNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(6-methylpyridine-3-carbonyl)-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-(6-methylpyridine-3-carbonyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(6-methyl-3-pyridinyl)carbonyl]-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9447643
• LogD (pH = 7.4): 1.9730725
• Log P: 1.9734466
• 摩尔折射率: 133.6847 cm^3
• 极化性: 50.07359 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.71
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7