3-(3-hydroxy-3-methylbutyl)-N-[(4-hydroxyphenyl)methyl]benzamide

• ChemBase编号: 664118
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(NCc1ccc(cc1)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Oc1ccc(cc1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H23NO3/c1-19(2,23)11-10-14-4-3-5-16(12-14)18(22)20-13-15-6-8-17(21)9-7-15/h3-9,12,21,23H,10-11,13H2,1-2H3,(H,20,22)
• InChIKey: NERJEFUUMKTNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[(4-hydroxyphenyl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[(4-hydroxyphenyl)methyl]benzamide
• 别名: N-(4-hydroxybenzyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.48907
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1314573
• LogD (pH = 7.4): 3.127999
• Log P: 3.1315017
• 摩尔折射率: 91.8555 cm^3
• 极化性: 34.94409 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 2.57
• LOG S: -3.1
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6