5-{[(4-carboxyphenyl)carbamoyl]methyl}-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase编号: 226193
• 分子式: C20H18N2O7
• 平均质量: 398.36612
• 单一同位素质量: 398.11140093
• SMILES: C1(ON=C(C1)c1ccc(cc1)OC)(CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C1=NOC(C1)(CC(=O)Nc1ccc(cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C20H18N2O7/c1-28-15-8-4-12(5-9-15)16-10-20(19(26)27,29-22-16)11-17(23)21-14-6-2-13(3-7-14)18(24)25/h2-9H,10-11H2,1H3,(H,21,23)(H,24,25)(H,26,27)
• InChIKey: CNEASLYSZYFPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-carboxyphenyl)carbamoyl]methyl}-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC传统名: 5-{[(4-carboxyphenyl)carbamoyl]methyl}-3-(4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid

登记号

• PubChem SID: 164282103
• PubChem CID: 71692160

理论计算性质

• Acid pKa: 2.7333267
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.5094903
• LogD (pH = 7.4): -4.256858
• Log P: 1.2362111
• 摩尔折射率: 101.4804 cm^3
• 极化性: 38.327766 Å^3
• 极化表面积: 134.52 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