3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)urea

• ChemBase编号: 385905
• 分子式: C13H15FN4O2
• 平均质量: 278.2822032
• 单一同位素质量: 278.11790396
• SMILES: n1nc(oc1CNC(=O)Nc1cc(c(cc1)F)C)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1ccc(c(c1)C)F
• InChI: InChI=1S/C13H15FN4O2/c1-3-11-17-18-12(20-11)7-15-13(19)16-9-4-5-10(14)8(2)6-9/h4-6H,3,7H2,1-2H3,(H2,15,16,19)
• InChIKey: PQQRBRYQGXDMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)urea
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N'-(4-fluoro-3-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.840896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3598899
• LogD (pH = 7.4): 1.3598897
• Log P: 1.3598899
• 摩尔折射率: 73.6848 cm^3
• 极化性: 26.200636 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.14
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4