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

• ChemBase编号: 694564
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)C1=CC(=O)CC(O1)(C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N2O3S/c1-19(2)10-15(22)9-16(24-19)18(23)21(3)11-14-12-25-17(20-14)13-7-5-4-6-8-13/h4-9,12H,10-11H2,1-3H3
• InChIKey: FNAJZJCOLJDBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2-trimethyl-4-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: N,6,6-trimethyl-4-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5H-pyran-2-carboxamide
• 别名: N,2,2-trimethyl-4-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 18.384151
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6481838
• LogD (pH = 7.4): 2.6482906
• Log P: 2.6482918
• 摩尔折射率: 108.09 cm^3
• 极化性: 37.799767 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: 2.43
• LOG S: -3.87
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4