[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 542701
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(on1)C1CCCC1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H24N4OS/c1-10(15-11(2)22-12(3)17-15)20(4)9-14-18-16(21-19-14)13-7-5-6-8-13/h10,13H,5-9H2,1-4H3
• InChIKey: BTRMZIMWWICJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl][1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7756
• LogD (pH = 7.4): 3.8339117
• Log P: 3.8347082
• 摩尔折射率: 89.0591 cm^3
• 极化性: 33.637173 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.12
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5