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

• ChemBase编号: 332630
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CCCCC1)CC2)OCc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccnc2)cc(=O)n2c1CCN(CC2)C(=O)C1CCCCC1
• InChI: InChI=1S/C24H29N3O5/c1-31-24(30)22-19-9-11-26(23(29)18-7-3-2-4-8-18)12-13-27(19)21(28)14-20(22)32-16-17-6-5-10-25-15-17/h5-6,10,14-15,18H,2-4,7-9,11-13,16H2,1H3
• InChIKey: KQIMTZSLZHJTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexanecarbonyl-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-cyclohexanecarbonyl-7-oxo-9-(pyridin-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(cyclohexylcarbonyl)-7-oxo-9-(3-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): 1.3084353
• LogD (pH = 7.4): 1.3673551
• Log P: 1.3681743
• 摩尔折射率: 120.2689 cm^3
• 极化性: 45.658062 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.42
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5