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

• ChemBase编号: 691401
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1ncc[nH]1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C22H27N5O2/c28-21(25-13-20-23-10-11-24-20)16-8-9-18-19(12-16)26(14-15-6-7-15)22(29)27(18)17-4-2-1-3-5-17/h8-12,15,17H,1-7,13-14H2,(H,23,24)(H,25,28)
• InChIKey: HSWWYWCXHMFTJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.606314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9354467
• LogD (pH = 7.4): 2.5437188
• Log P: 2.5687418
• 摩尔折射率: 110.0523 cm^3
• 极化性: 41.80925 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -5.48
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 6