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

• ChemBase编号: 842757
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCCNCC1)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)N1CCNCCC1
• InChI: InChI=1S/C23H32N4O2/c28-22(25-13-4-11-24-12-14-25)18-9-10-20-21(15-18)26(16-17-7-8-17)23(29)27(20)19-5-2-1-3-6-19/h9-10,15,17,19,24H,1-8,11-14,16H2
• InChIKey: IYAAQBMDFSJUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24162647
• LogD (pH = 7.4): 1.3912591
• Log P: 2.6372797
• 摩尔折射率: 113.6754 cm^3
• 极化性: 43.55404 Å^3
• 极化表面积: 55.89 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: 2.58
• LOG S: -5.18
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 4