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

• ChemBase编号: 778212
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H25NO3/c1-20(2,24)13-11-15-3-7-17(8-4-15)19(23)21-14-12-16-5-9-18(22)10-6-16/h3-10,22,24H,11-14H2,1-2H3,(H,21,23)
• InChIKey: KGDCZDKSWWAPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(4-hydroxyphenyl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[2-(4-hydroxyphenyl)ethyl]benzamide
• 别名: 4-(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: 36.78862 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