1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 666737
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)N)CC1CC1
• Canonical SMILES: NC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C18H23N3O2/c19-17(22)13-8-9-15-16(10-13)20(11-12-6-7-12)18(23)21(15)14-4-2-1-3-5-14/h8-10,12,14H,1-7,11H2,(H2,19,22)
• InChIKey: ZDVQQZIAZBPTRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6658957
• LogD (pH = 7.4): 2.6658964
• Log P: 2.6658962
• 摩尔折射率: 88.2612 cm^3
• 极化性: 33.555023 Å^3
• 极化表面积: 66.64 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: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.7
• 极化表面积: 70.02 Å^2
• 可自由旋转的化学键: 4