2-(4-fluoro-2-methoxyphenyl)-2-[(2-hydroxyethyl)(methyl)amino]acetic acid

• ChemBase编号: 734950
• 分子式: C12H16FNO4
• 平均质量: 257.2581432
• 单一同位素质量: 257.10633622
• SMILES: c1(C(C(=O)O)N(CCO)C)c(cc(cc1)F)OC
• Canonical SMILES: OCCN(C(c1ccc(cc1OC)F)C(=O)O)C
• InChI: InChI=1S/C12H16FNO4/c1-14(5-6-15)11(12(16)17)9-4-3-8(13)7-10(9)18-2/h3-4,7,11,15H,5-6H2,1-2H3,(H,16,17)
• InChIKey: RBFWHUXPQRJNIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0362138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8246888
• LogD (pH = 7.4): -1.8777001
• Log P: -1.8242115
• 摩尔折射率: 63.4025 cm^3
• 极化性: 24.477213 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -4.77
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6