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

• ChemBase编号: 226389
• 分子式: C21H20N2O7
• 平均质量: 412.3927
• 单一同位素质量: 412.12705099
• SMILES: C1(ON=C(C1)c1ccc(cc1)OC)(CC(=O)Nc1c(C(=O)OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C1=NOC(C1)(CC(=O)Nc1ccccc1C(=O)OC)C(=O)O
• InChI: InChI=1S/C21H20N2O7/c1-28-14-9-7-13(8-10-14)17-11-21(20(26)27,30-23-17)12-18(24)22-16-6-4-3-5-15(16)19(25)29-2/h3-10H,11-12H2,1-2H3,(H,22,24)(H,26,27)
• InChIKey: JEWWKSRPHQUVBH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282299
• PubChem CID: 71692330

理论计算性质

• Acid pKa: 2.6486192
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7478482
• LogD (pH = 7.4): -0.21336809
• Log P: 2.2921596
• 摩尔折射率: 106.2495 cm^3
• 极化性: 40.39806 Å^3
• 极化表面积: 123.52 Å^2
• 可自由旋转的化学键: 8
• 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