2-({[5-(dimethylcarbamoyl)-2-(propan-2-yloxy)phenyl]carbamoyl}methyl)benzoic acid

• ChemBase编号: 225438
• 分子式: C21H24N2O5
• 平均质量: 384.42566
• 单一同位素质量: 384.16852188
• SMILES: C(=O)(c1cc(NC(=O)Cc2c(C(=O)O)cccc2)c(OC(C)C)cc1)N(C)C
• Canonical SMILES: O=C(Cc1ccccc1C(=O)O)Nc1cc(ccc1OC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H24N2O5/c1-13(2)28-18-10-9-15(20(25)23(3)4)11-17(18)22-19(24)12-14-7-5-6-8-16(14)21(26)27/h5-11,13H,12H2,1-4H3,(H,22,24)(H,26,27)
• InChIKey: IRMWWJYXYZJTAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(dimethylcarbamoyl)-2-(propan-2-yloxy)phenyl]carbamoyl}methyl)benzoic acid
• IUPAC传统名: 2-({[5-(dimethylcarbamoyl)-2-isopropoxyphenyl]carbamoyl}methyl)benzoic acid

登记号

• PubChem SID: 164281348
• PubChem CID: 56763639

理论计算性质

• Acid pKa: 3.851612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.964206
• LogD (pH = 7.4): -0.6213479
• Log P: 2.616583
• 摩尔折射率: 107.4015 cm^3
• 极化性: 39.868023 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds