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

• ChemBase编号: 703782
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCCO)CC1CC1
• Canonical SMILES: OCCNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C20H27N3O3/c24-11-10-21-19(25)15-8-9-17-18(12-15)22(13-14-6-7-14)20(26)23(17)16-4-2-1-3-5-16/h8-9,12,14,16,24H,1-7,10-11,13H2,(H,21,25)
• InChIKey: NJSONGZMEJDFGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.438107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.19947
• LogD (pH = 7.4): 2.1994703
• Log P: 2.1994703
• 摩尔折射率: 99.4502 cm^3
• 极化性: 37.86904 Å^3
• 极化表面积: 72.88 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: 2.67
• LOG S: -4.58
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6