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

• ChemBase编号: 542583
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC=CCC1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C24H27N3O5/c1-31-24(30)22-19-10-12-26(23(29)17-7-3-2-4-8-17)13-14-27(19)21(28)15-20(22)32-16-18-9-5-6-11-25-18/h2-3,5-6,9,11,15,17H,4,7-8,10,12-14,16H2,1H3
• InChIKey: BLCHNAQHILYKCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclohex-3-ene-1-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(cyclohex-3-ene-1-carbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-cyclohexen-1-ylcarbonyl)-7-oxo-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): 1.0798491
• LogD (pH = 7.4): 1.0876245
• Log P: 1.0877246
• 摩尔折射率: 120.8633 cm^3
• 极化性: 45.413445 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: 1.11
• LOG S: -3.72
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5