5-methoxy-N-methyl-4-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4H-pyran-2-carboxamide

• ChemBase编号: 514854
• 分子式: C16H14N2O4S2
• 平均质量: 362.42336
• 单一同位素质量: 362.03949894
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H14N2O4S2/c1-18(16(20)12-6-11(19)13(21-2)8-22-12)7-10-9-24-15(17-10)14-4-3-5-23-14/h3-6,8-9H,7H2,1-2H3
• InChIKey: HRGFFKMLLOLSEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9918486
• LogD (pH = 7.4): 1.9918743
• Log P: 1.9918747
• 摩尔折射率: 102.8653 cm^3
• 极化性: 35.168484 Å^3
• 极化表面积: 68.73 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: 1.03
• LOG S: -2.72
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5