3,5,7-trimethyl-2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole

• ChemBase编号: 327829
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c1(c2nc(no2)CSC)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: CSCc1noc(n1)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C15H17N3OS/c1-8-5-9(2)13-11(6-8)10(3)14(17-13)15-16-12(7-20-4)18-19-15/h5-6,17H,7H2,1-4H3
• InChIKey: ILMAULXHSOTHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole
• 别名: 3,5,7-trimethyl-2-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.51782
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4029512
• LogD (pH = 7.4): 4.402951
• Log P: 4.4029512
• 摩尔折射率: 94.9679 cm^3
• 极化性: 32.970108 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: 3.54
• LOG S: -4.31
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 3