1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase编号: 650246
• 分子式: C13H12F4N4O3
• 平均质量: 348.2529928
• 单一同位素质量: 348.08455314
• SMILES: n1c(noc1COC)CNC(=O)Nc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C13H12F4N4O3/c1-23-6-10-20-9(21-24-10)5-18-12(22)19-8-4-2-3-7(11(8)14)13(15,16)17/h2-4H,5-6H2,1H3,(H2,18,19,22)
• InChIKey: SAXKYGHFHSEWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC传统名: 1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-N'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.405146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.288795
• LogD (pH = 7.4): 2.288754
• Log P: 2.2887955
• 摩尔折射率: 76.318 cm^3
• 极化性: 26.744156 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.43
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6