N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 846490
• 分子式: C13H12N4O2S2
• 平均质量: 320.38998
• 单一同位素质量: 320.04016764
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)nonc1C
• Canonical SMILES: CN(C(=O)c1nonc1C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C13H12N4O2S2/c1-8-11(16-19-15-8)13(18)17(2)6-9-7-21-12(14-9)10-4-3-5-20-10/h3-5,7H,6H2,1-2H3
• InChIKey: USYNXAOLHJNEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N,4-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2,5-oxadiazole-3-carboxamide
• 别名: N,4-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.643934
• LogD (pH = 7.4): 1.6439598
• Log P: 1.6439601
• 摩尔折射率: 90.8102 cm^3
• 极化性: 30.177353 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.65
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4