2-(3-chloro-4-fluorophenyl)-2-[(2-methoxyethyl)(methyl)amino]acetic acid

• ChemBase编号: 318164
• 分子式: C12H15ClFNO3
• 平均质量: 275.7038032
• 单一同位素质量: 275.07244925
• SMILES: c1(C(C(=O)O)N(CCOC)C)cc(c(cc1)F)Cl
• Canonical SMILES: COCCN(C(c1ccc(c(c1)Cl)F)C(=O)O)C
• InChI: InChI=1S/C12H15ClFNO3/c1-15(5-6-18-2)11(12(16)17)8-3-4-10(14)9(13)7-8/h3-4,7,11H,5-6H2,1-2H3,(H,16,17)
• InChIKey: QQEUTPXTIUNLIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.98019624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42440087
• LogD (pH = 7.4): -0.44413033
• Log P: -0.4242468
• 摩尔折射率: 66.4953 cm^3
• 极化性: 25.781641 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6