2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid

• ChemBase编号: 450963
• 分子式: C16H19FN2O4
• 平均质量: 322.3314632
• 单一同位素质量: 322.13288532
• SMILES: c1(C(N(Cc2nocc2)C)C(=O)O)c(OC(C)C)cccc1F
• Canonical SMILES: CC(Oc1cccc(c1C(N(Cc1ccon1)C)C(=O)O)F)C
• InChI: InChI=1S/C16H19FN2O4/c1-10(2)23-13-6-4-5-12(17)14(13)15(16(20)21)19(3)9-11-7-8-22-18-11/h4-8,10,15H,9H2,1-3H3,(H,20,21)
• InChIKey: SWSPXYFHVYYMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-6-(propan-2-yloxy)phenyl]-2-[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• IUPAC传统名: (2-fluoro-6-isopropoxyphenyl)[methyl(1,2-oxazol-3-ylmethyl)amino]acetic acid
• 别名: (2-fluoro-6-isopropoxyphenyl)[(isoxazol-3-ylmethyl)(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8596144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0402772
• LogD (pH = 7.4): -0.60081977
• Log P: 1.9490159
• 摩尔折射率: 81.81 cm^3
• 极化性: 31.260662 Å^3
• 极化表面积: 75.8 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: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.94
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7