2-(3-chloro-4-hydroxyphenyl)-2-[(3-fluoro-5-methylphenyl)amino]acetamide

• ChemBase编号: 245547
• 分子式: C15H14ClFN2O2
• 平均质量: 308.7352632
• 单一同位素质量: 308.0727836
• SMILES: C(c1cc(c(cc1)O)Cl)(C(=O)N)Nc1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(cc(c1)F)NC(c1ccc(c(c1)Cl)O)C(=O)N
• InChI: InChI=1S/C15H14ClFN2O2/c1-8-4-10(17)7-11(5-8)19-14(15(18)21)9-2-3-13(20)12(16)6-9/h2-7,14,19-20H,1H3,(H2,18,21)
• InChIKey: YMYWWIIUBDWKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-2-[(3-fluoro-5-methylphenyl)amino]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-2-[(3-fluoro-5-methylphenyl)amino]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-2-[(3-fluoro-5-methylphenyl)amino]acetamide

登记号

• MDL号: MFCD23144089
• PubChem SID: 164301457
• PubChem CID: 71683222

理论计算性质

• Acid pKa: 7.915352
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0084426
• LogD (pH = 7.4): 2.8953197
• Log P: 3.0100968
• 摩尔折射率: 80.5598 cm^3
• 极化性: 29.926592 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.494

产品相关信息

• 纯度: 95%