N,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 691357
• 分子式: C13H14N2O3S
• 平均质量: 278.32686
• 单一同位素质量: 278.07251332
• SMILES: c1(C(=O)N(Cc2nc(cs2)C)C)cc(=O)cc(o1)C
• Canonical SMILES: Cc1csc(n1)CN(C(=O)c1oc(C)cc(=O)c1)C
• InChI: InChI=1S/C13H14N2O3S/c1-8-7-19-12(14-8)6-15(3)13(17)11-5-10(16)4-9(2)18-11/h4-5,7H,6H2,1-3H3
• InChIKey: CBPFDHPUEXIJFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxopyran-2-carboxamide
• 别名: N,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6489444
• LogD (pH = 7.4): 0.649089
• Log P: 0.6490908
• 摩尔折射率: 74.415 cm^3
• 极化性: 27.26642 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -1.92
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3