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

• ChemBase编号: 746556
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(ncc(s1)CN(Cc1nc(on1)C1CCC1)CC)N1CCCC1
• Canonical SMILES: CCN(Cc1cnc(s1)N1CCCC1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H25N5OS/c1-2-21(12-15-19-16(23-20-15)13-6-5-7-13)11-14-10-18-17(24-14)22-8-3-4-9-22/h10,13H,2-9,11-12H2,1H3
• InChIKey: DZXYIZUOMYQYFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](ethyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-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): 3.3944106
• LogD (pH = 7.4): 3.6340353
• Log P: 3.6381326
• 摩尔折射率: 96.965 cm^3
• 极化性: 36.05838 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: 1.83
• LOG S: -2.29
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7