2-({[2,5-bis(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225452
• 分子式: C19H17NO7
• 平均质量: 371.34078
• 单一同位素质量: 371.10050189
• SMILES: c1(c(NC(=O)Cc2c(C(=O)O)cccc2)cc(C(=O)OC)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1NC(=O)Cc1ccccc1C(=O)O)C(=O)OC
• InChI: InChI=1S/C19H17NO7/c1-26-18(24)12-7-8-14(19(25)27-2)15(9-12)20-16(21)10-11-5-3-4-6-13(11)17(22)23/h3-9H,10H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: OVDHXVHMRPCTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2,5-bis(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC传统名: 2-({[2,5-bis(methoxycarbonyl)phenyl]carbamoyl}methyl)benzoic acid

登记号

• PubChem SID: 164281362
• PubChem CID: 56763653

理论计算性质

• Acid pKa: 3.8516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.707456
• LogD (pH = 7.4): 0.12190065
• Log P: 3.3598328
• 摩尔折射率: 96.9497 cm^3
• 极化性: 36.067158 Å^3
• 极化表面积: 119.0 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