2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid

• ChemBase编号: 1564
• 分子式: C17H10Cl2N2O4
• 平均质量: 377.1783
• 单一同位素质量: 376.00176217
• SMILES: c1ccc(cc1C1=C(C(=O)NC1=O)Nc1ccc(c(c1)C(=O)O)Cl)Cl
• Canonical SMILES: Clc1cccc(c1)C1=C(Nc2ccc(c(c2)C(=O)O)Cl)C(=O)NC1=O
• InChI: InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
• InChIKey: ONVZFCHLOZUXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]amino}benzoic acid
• IUPAC传统名: 2-chloro-5-{[4-(3-chlorophenyl)-2,5-dioxo-1H-pyrrol-3-yl]amino}benzoic acid
• 别名: I-5

登记号

• PubChem SID: 160965021; 46504516
• PubChem CID: 448008

理论计算性质

JChem

• Acid pKa: 3.7255032
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0392227
• LogD (pH = 7.4): -0.4904413
• Log P: 2.8135014
• 摩尔折射率: 94.6272 cm^3
• 极化性: 35.004642 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.43
• LOG S: -5.25
• 溶解度: 2.14e-03 g/l

详细说明

DrugBank - DB01793

Drug information: experimental