2-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase编号: 694611
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: n1c(noc1C1CC1)CN(C(c1cc(c(cc1)F)C)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc(c(c1)C)F)C(=O)O)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H18FN3O3/c1-9-7-11(5-6-12(9)17)14(16(21)22)20(2)8-13-18-15(23-19-13)10-3-4-10/h5-7,10,14H,3-4,8H2,1-2H3,(H,21,22)
• InChIKey: GVPAIOOXTDLODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC传统名: {[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}(4-fluoro-3-methylphenyl)acetic acid
• 别名: [[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino](4-fluoro-3-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0021896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7745283
• LogD (pH = 7.4): 0.097625494
• Log P: 2.5462892
• 摩尔折射率: 82.2675 cm^3
• 极化性: 30.681923 Å^3
• 极化表面积: 79.46 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: 2.03
• LOG S: -5.34
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6