2-(2-fluoro-5-methoxyphenyl)-2-[(2-methoxyethyl)(methyl)amino]acetic acid

• ChemBase编号: 445449
• 分子式: C13H18FNO4
• 平均质量: 271.2847232
• 单一同位素质量: 271.12198628
• SMILES: c1(C(C(=O)O)N(CCOC)C)c(ccc(c1)OC)F
• Canonical SMILES: COCCN(C(c1cc(OC)ccc1F)C(=O)O)C
• InChI: InChI=1S/C13H18FNO4/c1-15(6-7-18-2)12(13(16)17)10-8-9(19-3)4-5-11(10)14/h4-5,8,12H,6-7H2,1-3H3,(H,16,17)
• InChIKey: JIQLQKBNOZIZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-2-[(2-methoxyethyl)(methyl)amino]acetic acid
• IUPAC传统名: (2-fluoro-5-methoxyphenyl)[(2-methoxyethyl)(methyl)amino]acetic acid
• 别名: (2-fluoro-5-methoxyphenyl)[(2-methoxyethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.7625422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8080103
• LogD (pH = 7.4): -1.6556607
• Log P: -0.767237
• 摩尔折射率: 68.1537 cm^3
• 极化性: 26.36815 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.42
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7