5-methyl-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3,4-oxadiazol-2-amine

• ChemBase编号: 633293
• 分子式: C8H11N5O2S
• 平均质量: 241.27024
• 单一同位素质量: 241.06334562
• SMILES: n1c(noc1CNc1oc(nn1)C)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1nnc(o1)C
• InChI: InChI=1S/C8H11N5O2S/c1-5-11-12-8(14-5)9-3-7-10-6(4-16-2)13-15-7/h3-4H2,1-2H3,(H,9,12)
• InChIKey: BSCUZDGPWNKYFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.611477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12015744
• LogD (pH = 7.4): 0.09550747
• Log P: 0.120482855
• 摩尔折射率: 62.7517 cm^3
• 极化性: 21.808365 Å^3
• 极化表面积: 89.87 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.84
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5