4,6-dimethyl-2-oxo-N-[3-(2-phenylacetamido)phenyl]-2H-pyran-5-carboxamide

• ChemBase编号: 617794
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)Nc2cc(NC(=O)Cc3ccccc3)ccc2)c(oc(=O)cc1C)C
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)NC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C22H20N2O4/c1-14-11-20(26)28-15(2)21(14)22(27)24-18-10-6-9-17(13-18)23-19(25)12-16-7-4-3-5-8-16/h3-11,13H,12H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: RKMDKDKGWMBHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-[3-(2-phenylacetamido)phenyl]-2H-pyran-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-6-oxo-N-[3-(2-phenylacetamido)phenyl]pyran-3-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-{3-[(phenylacetyl)amino]phenyl}-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.221466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1328623
• LogD (pH = 7.4): 3.1328619
• Log P: 3.1328623
• 摩尔折射率: 110.058 cm^3
• 极化性: 40.28369 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.83
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5