2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 857826
• 分子式: C15H17FN2O3S
• 平均质量: 324.3704832
• 单一同位素质量: 324.09439163
• SMILES: n1c(scc1C)CN(C(c1cc(c(cc1)F)CO)C(=O)O)C
• Canonical SMILES: OCc1cc(ccc1F)C(N(Cc1scc(n1)C)C)C(=O)O
• InChI: InChI=1S/C15H17FN2O3S/c1-9-8-22-13(17-9)6-18(2)14(15(20)21)10-3-4-12(16)11(5-10)7-19/h3-5,8,14,19H,6-7H2,1-2H3,(H,20,21)
• InChIKey: FGOUSLHOKWWMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}acetic acid
• IUPAC传统名: [4-fluoro-3-(hydroxymethyl)phenyl]({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino})acetic acid
• 别名: [4-fluoro-3-(hydroxymethyl)phenyl]{methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.089158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20351882
• LogD (pH = 7.4): -1.4959437
• Log P: -0.06665479
• 摩尔折射率: 81.2024 cm^3
• 极化性: 31.077644 Å^3
• 极化表面积: 73.66 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: 2.89
• LOG S: -6.1
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6