2-(2,6-difluorophenyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid

• ChemBase编号: 763522
• 分子式: C15H14F2N2O2
• 平均质量: 292.2806664
• 单一同位素质量: 292.10233414
• SMILES: c1(C(N(Cc2ncccc2)C)C(=O)O)c(F)cccc1F
• Canonical SMILES: OC(=O)C(c1c(F)cccc1F)N(Cc1ccccn1)C
• InChI: InChI=1S/C15H14F2N2O2/c1-19(9-10-5-2-3-8-18-10)14(15(20)21)13-11(16)6-4-7-12(13)17/h2-8,14H,9H2,1H3,(H,20,21)
• InChIKey: MCNWWWUZJSMHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluorophenyl)-2-[methyl(pyridin-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (2,6-difluorophenyl)[methyl(pyridin-2-ylmethyl)amino]acetic acid
• 别名: (2,6-difluorophenyl)[methyl(pyridin-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2500591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50987256
• LogD (pH = 7.4): -0.8747027
• Log P: 1.3096147
• 摩尔折射率: 72.7969 cm^3
• 极化性: 27.82397 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: 2.6
• LOG S: -4.32
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5