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

• ChemBase编号: 559234
• 分子式: C12H10N4OS3
• 平均质量: 322.429
• 单一同位素质量: 322.00167396
• SMILES: n1c(scc1CN(C(=O)c1nsnc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1nsnc1)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C12H10N4OS3/c1-16(12(17)9-5-13-20-15-9)6-8-7-19-11(14-8)10-3-2-4-18-10/h2-5,7H,6H2,1H3
• InChIKey: RHTLQFBAALEWGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3061702
• LogD (pH = 7.4): 2.306196
• Log P: 2.3061962
• 摩尔折射率: 90.6243 cm^3
• 极化性: 30.240644 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.79
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4