2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide

• ChemBase编号: 5834
• 分子式: C17H13F3N2O3
• 平均质量: 350.2919296
• 单一同位素质量: 350.08782695
• SMILES: c1c(c(ccc1C#C)Nc1c(ccc(c1F)F)C(=O)NOCCO)F
• Canonical SMILES: OCCONC(=O)c1ccc(c(c1Nc1ccc(cc1F)C#C)F)F
• InChI: InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
• InChIKey: AMNKRBRQQAMACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
• IUPAC传统名: 2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide
• 别名: 2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE

登记号

• PubChem SID: 160969261; 99444679
• PubChem CID: 10150081

理论计算性质

JChem

• Acid pKa: 11.939481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8274298
• LogD (pH = 7.4): 3.8274188
• Log P: 3.82743
• 摩尔折射率: 81.9833 cm^3
• 极化性: 30.714926 Å^3
• 极化表面积: 70.59 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: 2.66
• LOG S: -4.73
• 溶解度: 6.59e-03 g/l

详细说明

DrugBank - DB08208

Drug information: experimental