3-({2-[(3-methoxyphenyl)carbamoyl]phenyl}(methyl)carbamoyl)propanoic acid

• ChemBase编号: 232589
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(C(=O)Nc2cc(OC)ccc2)c(N(C(=O)CCC(=O)O)C)cccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccccc1N(C(=O)CCC(=O)O)C
• InChI: InChI=1S/C19H20N2O5/c1-21(17(22)10-11-18(23)24)16-9-4-3-8-15(16)19(25)20-13-6-5-7-14(12-13)26-2/h3-9,12H,10-11H2,1-2H3,(H,20,25)(H,23,24)
• InChIKey: OFHIRORZOFMRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(3-methoxyphenyl)carbamoyl]phenyl}(methyl)carbamoyl)propanoic acid
• IUPAC传统名: 3-({2-[(3-methoxyphenyl)carbamoyl]phenyl}(methyl)carbamoyl)propanoic acid
• 别名: 4-[(2-{[(3-methoxyphenyl)amino]carbonyl}phenyl)(methyl)amino]-4-oxobutanoic acid

登记号

• MDL号: MFCD04623516
• PubChem SID: 164288499
• PubChem CID: 2398082

理论计算性质

• Acid pKa: 3.8188126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1500703
• LogD (pH = 7.4): -1.419588
• Log P: 1.8340986
• 摩尔折射率: 96.9269 cm^3
• 极化性: 36.406696 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 125 - 127°C
• 疏水性(logP): 1.844

产品相关信息

• 纯度: 95%