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

• ChemBase编号: 769385
• 分子式: C13H15FN4O2
• 平均质量: 278.2822032
• 单一同位素质量: 278.11790396
• SMILES: n1c(onc1C)CN(C(=O)Nc1c(cc(cc1)C)F)C
• Canonical SMILES: Cc1ccc(c(c1)F)NC(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C13H15FN4O2/c1-8-4-5-11(10(14)6-8)16-13(19)18(3)7-12-15-9(2)17-20-12/h4-6H,7H2,1-3H3,(H,16,19)
• InChIKey: VJGBGEGIOZABEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.542248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3754349
• LogD (pH = 7.4): 2.375405
• Log P: 2.3754354
• 摩尔折射率: 73.8288 cm^3
• 极化性: 26.199932 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.17
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3