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

• ChemBase编号: 325557
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(ncc(s1)CN(Cc1nc(no1)CC)CC)N1CCCC1
• Canonical SMILES: CCN(Cc1cnc(s1)N1CCCC1)Cc1onc(n1)CC
• InChI: InChI=1S/C15H23N5OS/c1-3-13-17-14(21-18-13)11-19(4-2)10-12-9-16-15(22-12)20-7-5-6-8-20/h9H,3-8,10-11H2,1-2H3
• InChIKey: GOKSAVCFTIYTPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4527638
• LogD (pH = 7.4): 3.1303136
• Log P: 3.1516662
• 摩尔折射率: 89.5917 cm^3
• 极化性: 33.10883 Å^3
• 极化表面积: 58.29 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: 1.43
• LOG S: -1.76
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7