2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid

• ChemBase编号: 4738
• 分子式: C17H14ClFN2O4
• 平均质量: 364.7554632
• 单一同位素质量: 364.06261284
• SMILES: CC(=O)c1cc(c(cc1NCC(=O)Nc1ccccc1C(=O)O)Cl)F
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)CNc1cc(Cl)c(cc1C(=O)C)F
• InChI: InChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)
• InChIKey: LBMZLHCAPBBOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid
• IUPAC传统名: 2-{2-[(2-acetyl-5-chloro-4-fluorophenyl)amino]acetamido}benzoic acid
• 别名: 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID

登记号

• PubChem SID: 99443556; 160968170
• PubChem CID: 16221501

理论计算性质

JChem

• Acid pKa: 3.5576227
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6840742
• LogD (pH = 7.4): 0.2629244
• Log P: 3.6202862
• 摩尔折射率: 93.2939 cm^3
• 极化性: 33.72658 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.85
• LOG S: -4.83
• 溶解度: 5.43e-03 g/l

详细说明

DrugBank - DB07085

Drug information: experimental