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

• ChemBase编号: 4203
• 分子式: C18H15Cl3N2O5
• 平均质量: 445.6811
• 单一同位素质量: 444.00465463
• SMILES: c1cc(c(Cl)cc1Cl)C(=O)NC(=O)Nc1ccc(OCCCC(=O)O)cc1Cl
• Canonical SMILES: O=C(NC(=O)c1ccc(cc1Cl)Cl)Nc1ccc(cc1Cl)OCCCC(=O)O
• InChI: InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)
• InChIKey: FYQVFMLCZJZZEM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160967635; 46505304
• PubChem CID: 5326885

理论计算性质

JChem

• Acid pKa: 3.659011
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5306268
• LogD (pH = 7.4): 0.62915367
• Log P: 4.3783135
• 摩尔折射率: 106.2507 cm^3
• 极化性: 40.245087 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: 4.52
• LOG S: -5.8
• 溶解度: 7.14e-04 g/l

详细说明

DrugBank - DB04643

Drug information: experimental