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

• ChemBase编号: 605812
• 分子式: C12H11N3OS
• 平均质量: 245.30024
• 单一同位素质量: 245.06228299
• SMILES: c1(nc(on1)CSC)c1c2c([nH]cc2)ccc1
• Canonical SMILES: CSCc1onc(n1)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C12H11N3OS/c1-17-7-11-14-12(15-16-11)9-3-2-4-10-8(9)5-6-13-10/h2-6,13H,7H2,1H3
• InChIKey: MDSOMLKZHSWDQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.955122
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0279028
• LogD (pH = 7.4): 3.0279028
• Log P: 3.0279028
• 摩尔折射率: 80.0926 cm^3
• 极化性: 27.67814 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.94
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3