3-(4-hydroxyphenyl)-2-{[2-(4-methylbenzamido)phenyl]formamido}propanoic acid

• ChemBase编号: 193499
• 分子式: C24H22N2O5
• 平均质量: 418.44188
• 单一同位素质量: 418.15287181
• SMILES: C(=O)(c1c(NC(=O)c2ccc(cc2)C)cccc1)NC(C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H22N2O5/c1-15-6-10-17(11-7-15)22(28)25-20-5-3-2-4-19(20)23(29)26-21(24(30)31)14-16-8-12-18(27)13-9-16/h2-13,21,27H,14H2,1H3,(H,25,28)(H,26,29)(H,30,31)
• InChIKey: XGZCRJKXOPENTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-2-{[2-(4-methylbenzamido)phenyl]formamido}propanoic acid
• IUPAC传统名: 3-(4-hydroxyphenyl)-2-{[2-(4-methylbenzamido)phenyl]formamido}propanoic acid

登记号

• PubChem SID: 164249409
• PubChem CID: 3739750

理论计算性质

• Acid pKa: 3.2631245
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.4845343
• LogD (pH = 7.4): 1.2651377
• Log P: 4.702377
• 摩尔折射率: 117.7862 cm^3
• 极化性: 43.779884 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds