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

• ChemBase编号: 777048
• 分子式: C16H18ClFN4O2
• 平均质量: 352.7911232
• 单一同位素质量: 352.11023174
• SMILES: n1c(onc1CCNC(=O)Nc1c(cc(c(c1)C)F)Cl)C1CCC1
• Canonical SMILES: O=C(Nc1cc(C)c(cc1Cl)F)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H18ClFN4O2/c1-9-7-13(11(17)8-12(9)18)20-16(23)19-6-5-14-21-15(24-22-14)10-3-2-4-10/h7-8,10H,2-6H2,1H3,(H2,19,20,23)
• InChIKey: OYGQORHVUICKEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.345954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.030253
• LogD (pH = 7.4): 4.0302486
• Log P: 4.0302534
• 摩尔折射率: 90.4365 cm^3
• 极化性: 32.919487 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: 2.88
• LOG S: -4.23
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5