4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide

• ChemBase编号: 451536
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C(=O)(NC(c1c(O)cccc1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NC(c1ccccc1O)C
• InChI: InChI=1S/C20H25NO3/c1-14(17-6-4-5-7-18(17)22)21-19(23)16-10-8-15(9-11-16)12-13-20(2,3)24/h4-11,14,22,24H,12-13H2,1-3H3,(H,21,23)
• InChIKey: KKDNREFLBZHRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(2-hydroxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.201761
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5479908
• LogD (pH = 7.4): 3.5413167
• Log P: 3.5480769
• 摩尔折射率: 96.2743 cm^3
• 极化性: 36.78633 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: 2.92
• LOG S: -3.5
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6