2-(4-fluoro-3-methylphenyl)-2-[methyl(2-phenoxyethyl)amino]acetic acid

• ChemBase编号: 596077
• 分子式: C18H20FNO3
• 平均质量: 317.3547032
• 单一同位素质量: 317.14272173
• SMILES: c1(C(C(=O)O)N(CCOc2ccccc2)C)cc(c(cc1)F)C
• Canonical SMILES: CN(C(c1ccc(c(c1)C)F)C(=O)O)CCOc1ccccc1
• InChI: InChI=1S/C18H20FNO3/c1-13-12-14(8-9-16(13)19)17(18(21)22)20(2)10-11-23-15-6-4-3-5-7-15/h3-9,12,17H,10-11H2,1-2H3,(H,21,22)
• InChIKey: UTQGOANEWNUOQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-2-[methyl(2-phenoxyethyl)amino]acetic acid
• IUPAC传统名: (4-fluoro-3-methylphenyl)[methyl(2-phenoxyethyl)amino]acetic acid
• 别名: (4-fluoro-3-methylphenyl)[methyl(2-phenoxyethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.354247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1760465
• LogD (pH = 7.4): 1.1680015
• Log P: 1.176062
• 摩尔折射率: 86.2404 cm^3
• 极化性: 33.26876 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.83
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7