2-(4-chloro-3-fluorophenyl)-2-[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid

• ChemBase编号: 581360
• 分子式: C13H13ClFN3O2
• 平均质量: 297.7126232
• 单一同位素质量: 297.06803257
• SMILES: N(C(c1cc(c(cc1)Cl)F)C(=O)O)(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(c1ccc(c(c1)F)Cl)C(=O)O)Cc1ncc[nH]1
• InChI: InChI=1S/C13H13ClFN3O2/c1-18(7-11-16-4-5-17-11)12(13(19)20)8-2-3-9(14)10(15)6-8/h2-6,12H,7H2,1H3,(H,16,17)(H,19,20)
• InChIKey: MPNGIICYZAVTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-fluorophenyl)-2-[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid
• IUPAC传统名: (4-chloro-3-fluorophenyl)[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid
• 别名: (4-chloro-3-fluorophenyl)[(1H-imidazol-2-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.4254162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6285829
• LogD (pH = 7.4): -0.42927995
• Log P: 0.64860296
• 摩尔折射率: 72.3462 cm^3
• 极化性: 27.806084 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.84
• LOG S: -5.87
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5