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

• ChemBase编号: 563989
• 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)C1CCCC1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H25N5OS/c1-21(11-14-10-18-17(24-14)22-8-4-5-9-22)12-15-19-16(23-20-15)13-6-2-3-7-13/h10,13H,2-9,11-12H2,1H3
• InChIKey: YSOSERFMKQKFEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5490885
• LogD (pH = 7.4): 3.7061677
• Log P: 3.7085876
• 摩尔折射率: 96.8174 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.31
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6