5-[1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 403156
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2nc(no2)CSC)CCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O2S/c1-25-11-14-18-15(23-20-14)10-22-9-5-8-13(22)17-19-16(21-24-17)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
• InChIKey: UZVGMQUTRIEYOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2847776
• LogD (pH = 7.4): 3.5732095
• Log P: 3.5784628
• 摩尔折射率: 108.9015 cm^3
• 极化性: 37.180138 Å^3
• 极化表面积: 81.08 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: 7
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.39
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6