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

• ChemBase编号: 787246
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: n1c(onc1Cc1cscc1)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1onc(n1)Cc1cscc1)C
• InChI: InChI=1S/C14H20N4OS/c1-17(2)12-3-5-18(8-12)9-14-15-13(16-19-14)7-11-4-6-20-10-11/h4,6,10,12H,3,5,7-9H2,1-2H3
• InChIKey: HAQKUYRWGWKALR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -1.5
• 极化表面积: 45.4 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5671754
• LogD (pH = 7.4): -0.14589214
• Log P: 1.908729
• 摩尔折射率: 81.5816 cm^3
• 极化性: 30.670479 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5