N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 363834
• 分子式: C17H16N2O4
• 平均质量: 312.31994
• 单一同位素质量: 312.111007
• SMILES: c1(C(=O)Nc2cc3c(oc(=O)cc3C)cc2C)c(nc(o1)C)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1oc(nc1C)C)C
• InChI: InChI=1S/C17H16N2O4/c1-8-6-15(20)23-14-5-9(2)13(7-12(8)14)19-17(21)16-10(3)18-11(4)22-16/h5-7H,1-4H3,(H,19,21)
• InChIKey: JSFIWBCHMALFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.324455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8043867
• LogD (pH = 7.4): 1.8043387
• Log P: 1.8043878
• 摩尔折射率: 86.0244 cm^3
• 极化性: 31.472086 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.4
• 极化表面积: 85.34 Å^2
• 可自由旋转的化学键: 2