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

• ChemBase编号: 493968
• 分子式: C15H14N2OS3
• 平均质量: 334.47946
• 单一同位素质量: 334.02682608
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C15H14N2OS3/c1-10-6-11(8-20-10)15(18)17(2)7-12-9-21-14(16-12)13-4-3-5-19-13/h3-6,8-9H,7H2,1-2H3
• InChIKey: PXUDYEMRPSNCRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.964171
• LogD (pH = 7.4): 3.9641967
• Log P: 3.9641972
• 摩尔折射率: 98.3822 cm^3
• 极化性: 33.619434 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.55
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4