2-(2-chloro-4-fluorophenyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 634511
• 分子式: C15H14ClFN2O2
• 平均质量: 308.7352632
• 单一同位素质量: 308.0727836
• SMILES: c1(C(N(Cc2ncccc2)C)C(=O)O)c(cc(cc1)F)Cl
• Canonical SMILES: CN(C(c1ccc(cc1Cl)F)C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C15H14ClFN2O2/c1-19(9-11-4-2-3-7-18-11)14(15(20)21)12-6-5-10(17)8-13(12)16/h2-8,14H,9H2,1H3,(H,20,21)
• InChIKey: ASWCPUBWJSELOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (2-chloro-4-fluorophenyl)[methyl(pyridin-2-ylmethyl)amino]acetic acid
• 别名: (2-chloro-4-fluorophenyl)[methyl(pyridin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.1685426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92397755
• LogD (pH = 7.4): -0.40788364
• Log P: 1.4631387
• 摩尔折射率: 77.3853 cm^3
• 极化性: 30.0128 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.49
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5