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

• ChemBase编号: 318913
• 分子式: C14H15F2N3O3
• 平均质量: 311.2840064
• 单一同位素质量: 311.1081478
• SMILES: c1(C(N(Cc2nc(on2)CC)C)C(=O)O)c(c(F)ccc1)F
• Canonical SMILES: CCc1onc(n1)CN(C(c1cccc(c1F)F)C(=O)O)C
• InChI: InChI=1S/C14H15F2N3O3/c1-3-11-17-10(18-22-11)7-19(2)13(14(20)21)8-5-4-6-9(15)12(8)16/h4-6,13H,3,7H2,1-2H3,(H,20,21)
• InChIKey: MQUSTXNKOJJACX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.041949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1432593
• LogD (pH = 7.4): -0.47937873
• Log P: 2.4826374
• 摩尔折射率: 74.6704 cm^3
• 极化性: 27.607616 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: 2.77
• LOG S: -5.91
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6