methyl 9-(benzyloxy)-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 317749
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1)C)C)CC2)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C24H28N4O4/c1-17-19(14-25-26(17)2)15-27-10-9-20-23(24(30)31-3)21(13-22(29)28(20)12-11-27)32-16-18-7-5-4-6-8-18/h4-8,13-14H,9-12,15-16H2,1-3H3
• InChIKey: LEAFGNXQLLDRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(benzyloxy)-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(benzyloxy)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(benzyloxy)-3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -0.20765741
• LogD (pH = 7.4): 1.3404747
• Log P: 1.5973448
• 摩尔折射率: 135.6181 cm^3
• 极化性: 46.450806 Å^3
• 极化表面积: 76.9 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: 7
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.56
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6