N,6-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 846120
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)cc(=O)cc(o1)C
• Canonical SMILES: Cc1cc(=O)cc(o1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C14H16N2O3S/c1-9-6-11(17)7-12(19-9)14(18)16(3)5-4-13-10(2)15-8-20-13/h6-8H,4-5H2,1-3H3
• InChIKey: IOSDAPYLTBFXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N,6-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxopyran-2-carboxamide
• 别名: N,6-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 0.99669695
• LogD (pH = 7.4): 0.99702084
• Log P: 0.99702495
• 摩尔折射率: 79.7375 cm^3
• 极化性: 29.095161 Å^3
• 极化表面积: 59.5 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: 0.03
• LOG S: -2.67
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4