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

• ChemBase编号: 735559
• 分子式: C14H17FN4O2
• 平均质量: 292.3087832
• 单一同位素质量: 292.13355402
• SMILES: n1c(noc1CC)CN(C(=O)Nc1c(cc(cc1)C)F)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C14H17FN4O2/c1-4-13-17-12(18-21-13)8-19(3)14(20)16-11-6-5-9(2)7-10(11)15/h5-7H,4,8H2,1-3H3,(H,16,20)
• InChIKey: MBVKSTJROVSRQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5441885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0244048
• LogD (pH = 7.4): 3.024375
• Log P: 3.0244052
• 摩尔折射率: 78.4557 cm^3
• 极化性: 28.02257 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 1.63
• LOG S: -2.72
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4