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

• ChemBase编号: 776176
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N(C(c1cc(c(cc1)F)C)C(=O)O)(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(c1ccc(c(c1)C)F)C(=O)O)C(C)C
• InChI: InChI=1S/C17H22FN3O3/c1-5-14-19-20-15(24-14)9-21(10(2)3)16(17(22)23)12-6-7-13(18)11(4)8-12/h6-8,10,16H,5,9H2,1-4H3,(H,22,23)
• InChIKey: NVLUZNPUUTXMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.325446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99623203
• LogD (pH = 7.4): -0.3078327
• Log P: 1.1006669
• 摩尔折射率: 88.7884 cm^3
• 极化性: 33.21869 Å^3
• 极化表面积: 79.46 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: 1.91
• LOG S: -5.34
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7