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

• ChemBase编号: 334523
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: n1c(noc1CCNC(=O)Nc1c(cc(cc1)C)F)C1CC1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C15H17FN4O2/c1-9-2-5-12(11(16)8-9)18-15(21)17-7-6-13-19-14(20-22-13)10-3-4-10/h2,5,8,10H,3-4,6-7H2,1H3,(H2,17,18,21)
• InChIKey: MWMONNYCJNHJAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.669925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0458255
• LogD (pH = 7.4): 3.0458033
• Log P: 3.045826
• 摩尔折射率: 81.0307 cm^3
• 极化性: 29.13891 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.59
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5