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

• ChemBase编号: 786212
• 分子式: C16H20FN3O4
• 平均质量: 337.3461032
• 单一同位素质量: 337.14378436
• SMILES: n1c(onc1CCOC)CN(C(c1cc(c(cc1)F)C)C(=O)O)C
• Canonical SMILES: COCCc1noc(n1)CN(C(c1ccc(c(c1)C)F)C(=O)O)C
• InChI: InChI=1S/C16H20FN3O4/c1-10-8-11(4-5-12(10)17)15(16(21)22)20(2)9-14-18-13(19-24-14)6-7-23-3/h4-5,8,15H,6-7,9H2,1-3H3,(H,21,22)
• InChIKey: PIARRWQTKPFFQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0377798
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79727256
• LogD (pH = 7.4): -0.716538
• Log P: 1.1703455
• 摩尔折射率: 86.0211 cm^3
• 极化性: 32.134964 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.86
• LOG S: -4.46
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8