3-(4-hydroxyphenyl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide

• ChemBase编号: 538847
• 分子式: C21H19NO3
• 平均质量: 333.38046
• 单一同位素质量: 333.13649347
• SMILES: C(=O)(N(Cc1c(O)cccc1)C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N(Cc1ccccc1O)C
• InChI: InChI=1S/C21H19NO3/c1-22(14-18-5-2-3-8-20(18)24)21(25)17-7-4-6-16(13-17)15-9-11-19(23)12-10-15/h2-13,23-24H,14H2,1H3
• InChIKey: UKZNDHFRJYCYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
• 别名: 4'-hydroxy-N-(2-hydroxybenzyl)-N-methylbiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.136651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0357065
• LogD (pH = 7.4): 4.0279403
• Log P: 4.035806
• 摩尔折射率: 98.6404 cm^3
• 极化性: 38.613487 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -3.96
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4