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

• ChemBase编号: 644601
• 分子式: C16H20FN3O4
• 平均质量: 337.3461032
• 单一同位素质量: 337.14378436
• SMILES: n1c(noc1CN(C(c1c(ccc(c1)OC)F)C(=O)O)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1)C(N(Cc1onc(n1)C(C)C)C)C(=O)O)F
• InChI: InChI=1S/C16H20FN3O4/c1-9(2)15-18-13(24-19-15)8-20(3)14(16(21)22)11-7-10(23-4)5-6-12(11)17/h5-7,9,14H,8H2,1-4H3,(H,21,22)
• InChIKey: OEUSFUMSXHMXPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8995488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4562773
• LogD (pH = 7.4): -0.19880098
• Log P: 2.3310783
• 摩尔折射率: 85.4917 cm^3
• 极化性: 32.189728 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -6.42
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 7