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

• ChemBase编号: 849463
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H25NO3/c1-20(2,24)12-10-16-4-3-5-17(14-16)19(23)21-13-11-15-6-8-18(22)9-7-15/h3-9,14,22,24H,10-13H2,1-2H3,(H,21,23)
• InChIKey: ZFSSEBMLNKMVMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504586
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.42012
• LogD (pH = 7.4): 3.4167826
• Log P: 3.420163
• 摩尔折射率: 96.6105 cm^3
• 极化性: 36.78866 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: 2.5
• LOG S: -3.14
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7