5-(3-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2-methylphenoxy)pentanoic acid

• ChemBase编号: 4205
• 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)Nc1cccc(OCCCCC(=O)O)c1C
• Canonical SMILES: O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1cccc(c1C)OCCCCC(=O)O
• InChI: InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)
• InChIKey: NJJIFGCFUDDBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2-methylphenoxy)pentanoic acid
• IUPAC传统名: 5-(3-{[(2,4-dichlorobenzoyl)carbamoyl]amino}-2-methylphenoxy)pentanoic acid
• 别名: 5-{3-[3-(2,4-DICHLORO-BENZOYL)-UREIDO]-2-METHYL-PHENOXY}-PENTANOIC ACID

登记号

• PubChem SID: 160967637; 46507045
• PubChem CID: 5326887

理论计算性质

JChem

• Acid pKa: 4.1864767
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.3922484
• LogD (pH = 7.4): 1.2764858
• Log P: 4.732259
• 摩尔折射率: 111.0881 cm^3
• 极化性: 41.85791 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.23
• LOG S: -5.72
• 溶解度: 8.36e-04 g/l

详细说明

DrugBank - DB04645

Drug information: experimental