5-cyclobutyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 673741
• 分子式: C11H15N5OS2
• 平均质量: 297.3997
• 单一同位素质量: 297.07180213
• SMILES: o1c(nnc1NCCSc1sc(nn1)C)C1CCC1
• Canonical SMILES: Cc1nnc(s1)SCCNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C11H15N5OS2/c1-7-13-16-11(19-7)18-6-5-12-10-15-14-9(17-10)8-3-2-4-8/h8H,2-6H2,1H3,(H,12,15)
• InChIKey: QWBSFCRXVRAWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.614949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2117486
• LogD (pH = 7.4): 1.2117314
• Log P: 1.2117567
• 摩尔折射率: 79.3879 cm^3
• 极化性: 28.288668 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.62
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6