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

• ChemBase编号: 405406
• 分子式: C18H16N2O4S
• 平均质量: 356.39564
• 单一同位素质量: 356.083078
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H16N2O4S/c1-20(18(22)15-8-14(21)16(23-2)10-24-15)9-13-11-25-17(19-13)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3
• InChIKey: JPKPVROBWJDASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-4-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-4-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyran-2-carboxamide
• 别名: 5-methoxy-N-methyl-4-oxo-N-[(2-phenyl-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): 2.214619
• LogD (pH = 7.4): 2.2147253
• Log P: 2.2147267
• 摩尔折射率: 105.9754 cm^3
• 极化性: 36.428997 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: 1.43
• LOG S: -3.02
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5