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

• ChemBase编号: 403825
• 分子式: C13H18FNO3
• 平均质量: 255.2853232
• 单一同位素质量: 255.12707166
• SMILES: c1(C(C(=O)O)N(CCOC)C)cc(c(cc1)F)C
• Canonical SMILES: COCCN(C(c1ccc(c(c1)C)F)C(=O)O)C
• InChI: InChI=1S/C13H18FNO3/c1-9-8-10(4-5-11(9)14)12(13(16)17)15(2)6-7-18-3/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)
• InChIKey: ACYOEMAWWCKVCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4099319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51389855
• LogD (pH = 7.4): -0.52438205
• Log P: -0.5138688
• 摩尔折射率: 66.7317 cm^3
• 极化性: 25.574446 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: 0.7
• LOG S: -3.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6