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

• ChemBase编号: 409065
• 分子式: C21H19NO4
• 平均质量: 349.37986
• 单一同位素质量: 349.13140809
• SMILES: C(=O)(c1cc(c2ccc(cc2)O)ccc1)NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cccc(c2)c2ccc(cc2)O)ccc1O
• InChI: InChI=1S/C21H19NO4/c1-26-20-11-14(5-10-19(20)24)13-22-21(25)17-4-2-3-16(12-17)15-6-8-18(23)9-7-15/h2-12,23-24H,13H2,1H3,(H,22,25)
• InChIKey: IRTJLESNZZDEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)benzamide
• IUPAC传统名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxyphenyl)benzamide
• 别名: 4'-hydroxy-N-(4-hydroxy-3-methoxybenzyl)biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.592977
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6544237
• LogD (pH = 7.4): 3.6516957
• Log P: 3.6544588
• 摩尔折射率: 100.2069 cm^3
• 极化性: 39.267292 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.9
• LOG S: -3.64
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5