3-(3-hydroxy-3-methylbutyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 698929
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2cc(CCC(O)(C)C)ccc2)cccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C23H27N3O2/c1-17-24-13-14-26(17)21-10-5-4-8-20(21)16-25-22(27)19-9-6-7-18(15-19)11-12-23(2,3)28/h4-10,13-15,28H,11-12,16H2,1-3H3,(H,25,27)
• InChIKey: JDDBMGNRMMTJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.863634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.369685
• LogD (pH = 7.4): 3.1876993
• Log P: 3.3212962
• 摩尔折射率: 122.2637 cm^3
• 极化性: 43.202564 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7