2-(2-fluoro-5-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 786172
• 分子式: C14H15FN2O4
• 平均质量: 294.2783032
• 单一同位素质量: 294.10158519
• SMILES: c1(C(N(Cc2nocc2)C)C(=O)O)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)C(N(Cc1nocc1)C)C(=O)O)F
• InChI: InChI=1S/C14H15FN2O4/c1-17(8-9-5-6-21-16-9)13(14(18)19)11-7-10(20-2)3-4-12(11)15/h3-7,13H,8H2,1-2H3,(H,18,19)
• InChIKey: TXVREJZAFBFQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (2-fluoro-5-methoxyphenyl)[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• 别名: (2-fluoro-5-methoxyphenyl)[(isoxazol-3-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 4.737381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04092115
• LogD (pH = 7.4): -1.4821632
• Log P: 0.7730523
• 摩尔折射率: 72.6426 cm^3
• 极化性: 27.61363 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.0
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6