3-(3-hydroxy-3-methylbutyl)-N-{[4-(hydroxymethyl)phenyl]methyl}benzamide

• ChemBase编号: 483220
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C(=O)(NCc1ccc(cc1)CO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H25NO3/c1-20(2,24)11-10-15-4-3-5-18(12-15)19(23)21-13-16-6-8-17(14-22)9-7-16/h3-9,12,22,24H,10-11,13-14H2,1-2H3,(H,21,23)
• InChIKey: WKRLZRCYUQAETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[4-(hydroxymethyl)phenyl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{[4-(hydroxymethyl)phenyl]methyl}benzamide
• 别名: N-[4-(hydroxymethyl)benzyl]-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.630991
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.6677172
• LogD (pH = 7.4): 2.6677172
• Log P: 2.6677172
• 摩尔折射率: 96.6905 cm^3
• 极化性: 36.796124 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 2.12
• LOG S: -3.4
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7