4-(4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2,3-dimethylphenoxy)butanoic acid

• ChemBase编号: 4204
• 分子式: C20H20Cl2N2O5
• 平均质量: 439.2892
• 单一同位素质量: 438.07492711
• SMILES: c1cc(c(Cl)cc1Cl)C(=O)NC(=O)Nc1ccc(OCCCC(=O)O)c(c1C)C
• Canonical SMILES: O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1ccc(c(c1C)C)OCCCC(=O)O
• InChI: InChI=1S/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)
• InChIKey: FCEMCUPAYRPTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2,3-dimethylphenoxy)butanoic acid
• IUPAC传统名: 4-(4-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2,3-dimethylphenoxy)butanoic acid
• 别名: 4-{4-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2,3-DIMETHYL-PHENOXY}-BUTYRIC ACID

登记号

• PubChem SID: 46507107; 160967636
• PubChem CID: 5326886

理论计算性质

JChem

• Acid pKa: 4.2824435
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5519187
• LogD (pH = 7.4): 1.4193761
• Log P: 4.8011117
• 摩尔折射率: 111.5283 cm^3
• 极化性: 41.784435 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.02
• LOG S: -5.36
• 溶解度: 1.92e-03 g/l

详细说明

DrugBank - DB04644

Drug information: experimental