N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 793882
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)c1cccs1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H18N4O2S2/c1-2-21(9-14-19-15(23-20-14)11-5-3-6-11)17(22)12-10-25-16(18-12)13-7-4-8-24-13/h4,7-8,10-11H,2-3,5-6,9H2,1H3
• InChIKey: UGGSWBHRSGEBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5941923
• LogD (pH = 7.4): 3.5941923
• Log P: 3.5941923
• 摩尔折射率: 107.6866 cm^3
• 极化性: 36.77228 Å^3
• 极化表面积: 72.12 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: 2.21
• LOG S: -3.82
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6