1-(2-methyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)imidazolidin-2-one

• ChemBase编号: 613067
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c(onc1CSC)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: CSCc1noc(n1)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C14H16N4O2S/c1-9-3-4-10(13-16-12(8-21-2)17-20-13)7-11(9)18-6-5-15-14(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,15,19)
• InChIKey: XTYSGKSQOWEZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-methyl-5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)imidazolidin-2-one
• 别名: 1-(2-methyl-5-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.58465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3708732
• LogD (pH = 7.4): 2.3708732
• Log P: 2.3708732
• 摩尔折射率: 93.5048 cm^3
• 极化性: 31.37094 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: 1.44
• LOG S: -2.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4