N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 496386
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1c(n(c2c1cc(CNC(=O)c1ccc(cc1)CCC(O)(C)C)cc2)C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-24-19-13-17(7-10-20(19)25(15)4)14-23-21(26)18-8-5-16(6-9-18)11-12-22(2,3)27/h5-10,13,27H,11-12,14H2,1-4H3,(H,23,26)
• InChIKey: WJEZJPMKCGABIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.94276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4090528
• LogD (pH = 7.4): 3.0461133
• Log P: 3.0680661
• 摩尔折射率: 108.1225 cm^3
• 极化性: 42.19383 Å^3
• 极化表面积: 67.15 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: 3.07
• LOG S: -4.49
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6