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

• ChemBase编号: 437365
• 分子式: C13H14ClFN4O2S
• 平均质量: 344.7922632
• 单一同位素质量: 344.05100261
• SMILES: n1c(noc1CNC(=O)Nc1c(cc(c(c1)C)F)Cl)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C13H14ClFN4O2S/c1-7-3-10(8(14)4-9(7)15)17-13(20)16-5-12-18-11(6-22-2)19-21-12/h3-4H,5-6H2,1-2H3,(H2,16,17,20)
• InChIKey: OKQWOMIHJKAGSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.306299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2557614
• LogD (pH = 7.4): 3.2557561
• Log P: 3.2557614
• 摩尔折射率: 86.2171 cm^3
• 极化性: 31.300274 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: 2.42
• LOG S: -3.78
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5