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

• ChemBase编号: 441030
• 分子式: C16H20FN3O4
• 平均质量: 337.3461032
• 单一同位素质量: 337.14378436
• SMILES: n1c(onc1COC)CN(C(c1cc(c(cc1)F)C)C(=O)O)CC
• Canonical SMILES: COCc1noc(n1)CN(C(c1ccc(c(c1)C)F)C(=O)O)CC
• InChI: InChI=1S/C16H20FN3O4/c1-4-20(8-14-18-13(9-23-3)19-24-14)15(16(21)22)11-5-6-12(17)10(2)7-11/h5-7,15H,4,8-9H2,1-3H3,(H,21,22)
• InChIKey: BQYXATBFVVNGJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0367444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8671595
• LogD (pH = 7.4): -0.5708284
• Log P: 1.1455119
• 摩尔折射率: 86.0703 cm^3
• 极化性: 32.20687 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: 1.63
• LOG S: -5.12
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8