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

• ChemBase编号: 853081
• 分子式: C14H17FN4O2
• 平均质量: 292.3087832
• 单一同位素质量: 292.13355402
• SMILES: n1c(onc1C)CN(C(=O)Nc1cc(c(cc1)F)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)C)F)Cc1onc(n1)C
• InChI: InChI=1S/C14H17FN4O2/c1-4-19(8-13-16-10(3)18-21-13)14(20)17-11-5-6-12(15)9(2)7-11/h5-7H,4,8H2,1-3H3,(H,17,20)
• InChIKey: NDDRGNZXWSACLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.672683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7252192
• LogD (pH = 7.4): 2.725219
• Log P: 2.7252192
• 摩尔折射率: 78.5774 cm^3
• 极化性: 28.023046 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: 1.82
• LOG S: -2.89
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4