2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid

• ChemBase编号: 5705
• 分子式: C17H16Cl2N2O4
• 平均质量: 383.22594
• 单一同位素质量: 382.04871236
• SMILES: c1(cc(cc(c1)Cl)Cl)NC(=O)Nc1ccc(cc1)OC(C)(C)C(=O)O
• Canonical SMILES: O=C(Nc1cc(Cl)cc(c1)Cl)Nc1ccc(cc1)OC(C(=O)O)(C)C
• InChI: InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)
• InChIKey: OYJPTSMWFKGZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid
• IUPAC传统名: 2-(4-{[(3,5-dichlorophenyl)carbamoyl]amino}phenoxy)-2-methylpropanoic acid
• 别名: 2-[4-({[(3,5-DICHLOROPHENYL)AMINO]CARBONYL}AMINO)PHENOXY]-2-METHYLPROPANOIC ACID

登记号

• PubChem SID: 160969132; 99444548
• PubChem CID: 195347

理论计算性质

JChem

• Acid pKa: 3.3841183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.545833
• LogD (pH = 7.4): 1.2416664
• Log P: 4.6485868
• 摩尔折射率: 97.4174 cm^3
• 极化性: 36.491764 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.9
• LOG S: -5.08
• 溶解度: 3.21e-03 g/l

详细说明

DrugBank - DB08077

Drug information: experimental