ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 710328
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: n1c(noc1C)CN(Cc1sc(cc1)CN1CCCC1)CC
• Canonical SMILES: CCN(Cc1ccc(s1)CN1CCCC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H24N4OS/c1-3-19(12-16-17-13(2)21-18-16)10-14-6-7-15(22-14)11-20-8-4-5-9-20/h6-7H,3-5,8-12H2,1-2H3
• InChIKey: BKHVXANAQBIKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: ethyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.65814865
• LogD (pH = 7.4): 1.2277191
• Log P: 2.8713765
• 摩尔折射率: 91.2871 cm^3
• 极化性: 34.346504 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.25
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7