4,5-dimethyl-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3-dihydro-1,3-oxazol-2-one

• ChemBase编号: 541924
• 分子式: C10H13N3O3S
• 平均质量: 255.29352
• 单一同位素质量: 255.06776229
• SMILES: n1(c(=O)oc(c1C)C)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)Cn1c(=O)oc(c1C)C
• InChI: InChI=1S/C10H13N3O3S/c1-6-7(2)15-10(14)13(6)4-9-11-8(5-17-3)12-16-9/h4-5H2,1-3H3
• InChIKey: WDQKNBMJKZBWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,3-dihydro-1,3-oxazol-2-one
• IUPAC传统名: 4,5-dimethyl-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3-oxazol-2-one
• 别名: 4,5-dimethyl-3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3-oxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6284531
• LogD (pH = 7.4): 1.6284531
• Log P: 1.6284531
• 摩尔折射率: 66.59 cm^3
• 极化性: 24.269058 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.25
• 极化表面积: 74.06 Å^2
• 可自由旋转的化学键: 4