1-methyl-6-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole

• ChemBase编号: 832395
• 分子式: C13H13N3OS
• 平均质量: 259.32682
• 单一同位素质量: 259.07793305
• SMILES: n1c(onc1CSC)c1cc2n(ccc2cc1)C
• Canonical SMILES: CSCc1noc(n1)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C13H13N3OS/c1-16-6-5-9-3-4-10(7-11(9)16)13-14-12(8-18-2)15-17-13/h3-7H,8H2,1-2H3
• InChIKey: AEWOGQNIAWTRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole
• IUPAC传统名: 1-methyl-6-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}indole
• 别名: 1-methyl-6-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2634897
• LogD (pH = 7.4): 3.2634897
• Log P: 3.2634897
• 摩尔折射率: 84.8635 cm^3
• 极化性: 29.438997 Å^3
• 极化表面积: 43.85 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: 0
• Log P: 2.93
• LOG S: -3.59
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3