N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 559535
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C19H19NO5/c1-10-6-17(22)24-15-5-11(2)14(8-13(10)15)20-18(23)16-7-12(21)9-19(3,4)25-16/h5-8H,9H2,1-4H3,(H,20,23)
• InChIKey: WPWZWMUENSGEFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.858003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.575606
• LogD (pH = 7.4): 2.5756047
• Log P: 2.575606
• 摩尔折射率: 95.1651 cm^3
• 极化性: 35.056232 Å^3
• 极化表面积: 81.7 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: 1.94
• LOG S: -3.35
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 2