1-cyclohexyl-3-(cyclopropylmethyl)-5-(5-oxo-1,4-diazepane-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 655293
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCC(=O)NCC1)c2)CC1CC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C23H30N4O3/c28-21-10-12-25(13-11-24-21)22(29)17-8-9-19-20(14-17)26(15-16-6-7-16)23(30)27(19)18-4-2-1-3-5-18/h8-9,14,16,18H,1-7,10-13,15H2,(H,24,28)
• InChIKey: DZPBZPMXDBWMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(5-oxo-1,4-diazepane-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(5-oxo-1,4-diazepane-1-carbonyl)-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(5-oxo-1,4-diazepan-1-yl)carbonyl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 13.688683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0734527
• LogD (pH = 7.4): 2.0734527
• Log P: 2.073453
• 摩尔折射率: 113.5885 cm^3
• 极化性: 43.260826 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -4.41
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 4