1-cyclohexyl-3-(cyclopropylmethyl)-N-(3-hydroxy-3-methylbutyl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 466947
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(CCC(O)(C)C)C)c2)CC1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)CCC(O)(C)C
• InChI: InChI=1S/C24H35N3O3/c1-24(2,30)13-14-25(3)22(28)18-11-12-20-21(15-18)26(16-17-9-10-17)23(29)27(20)19-7-5-4-6-8-19/h11-12,15,17,19,30H,4-10,13-14,16H2,1-3H3
• InChIKey: LSCYDEOBTHFQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(3-hydroxy-3-methylbutyl)-N-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(3-hydroxy-3-methylbutyl)-N-methyl-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(3-hydroxy-3-methylbutyl)-N-methyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.354307
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1802576
• LogD (pH = 7.4): 3.1802578
• Log P: 3.1802578
• 摩尔折射率: 118.2693 cm^3
• 极化性: 45.22071 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.75
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 7