(2R)-2-cyclohexyl-2-hydroxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide

• ChemBase编号: 627391
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)[C@@H](C1CCCCC1)O)C
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C17H23N3O2/c1-11-19-14-8-7-12(9-15(14)20-11)10-18-17(22)16(21)13-5-3-2-4-6-13/h7-9,13,16,21H,2-6,10H2,1H3,(H,18,22)(H,19,20)/t16-/m1/s1
• InChIKey: PRCSCIJESVBNEZ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]acetamide
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]acetamide
• 别名: (2R)-2-cyclohexyl-2-hydroxy-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.438111
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.057482
• LogD (pH = 7.4): 1.8036025
• Log P: 1.8361753
• 摩尔折射率: 84.5189 cm^3
• 极化性: 34.07446 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.31
• LOG S: -3.37
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4