6-(benzyloxy)-1-cyclohexyl-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one

• ChemBase编号: 333065
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(=O)N(CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccc1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C27H30N4O4/c32-25-18-29(26(33)23-15-28-24-13-7-8-14-30(24)27(23)34)16-22(35-19-20-9-3-1-4-10-20)17-31(25)21-11-5-2-6-12-21/h1,3-4,7-10,13-15,21-22H,2,5-6,11-12,16-19H2
• InChIKey: MXEOPLBMLJFJSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-1,4-diazepan-2-one
• 别名: 3-{[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 18.401945
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2491217
• LogD (pH = 7.4): 2.249122
• Log P: 2.249122
• 摩尔折射率: 132.6907 cm^3
• 极化性: 50.41682 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.32
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5