2-[({2-[(dimethylcarbamoyl)methyl]phenyl}carbamoyl)methyl]benzoic acid

• ChemBase编号: 225733
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C(=O)(Cc1c(NC(=O)Cc2c(C(=O)O)cccc2)cccc1)N(C)C
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C19H20N2O4/c1-21(2)18(23)12-14-8-4-6-10-16(14)20-17(22)11-13-7-3-5-9-15(13)19(24)25/h3-10H,11-12H2,1-2H3,(H,20,22)(H,24,25)
• InChIKey: OUEFLWLVXOVFSL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281643
• PubChem CID: 71753509

理论计算性质

• Acid pKa: 3.8516004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32866004
• LogD (pH = 7.4): -1.2568871
• Log P: 1.9810367
• 摩尔折射率: 95.8223 cm^3
• 极化性: 35.707813 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 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