1,3-dimethyl-5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazolidine-2,4-dione

• ChemBase编号: 717119
• 分子式: C10H14N4O3S
• 平均质量: 270.30816
• 单一同位素质量: 270.07866133
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(no1)CSC)C)C
• Canonical SMILES: CSCc1noc(n1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C10H14N4O3S/c1-13-6(9(15)14(2)10(13)16)4-8-11-7(5-18-3)12-17-8/h6H,4-5H2,1-3H3
• InChIKey: NIZKZVUGFJQBEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 13.498089
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32444912
• LogD (pH = 7.4): 0.3244488
• Log P: 0.32444912
• 摩尔折射率: 66.9445 cm^3
• 极化性: 25.082178 Å^3
• 极化表面积: 79.54 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: -1.12
• LOG S: -1.52
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4