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

• ChemBase编号: 452713
• 分子式: C17H15NO5
• 平均质量: 313.3047
• 单一同位素质量: 313.09502259
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)c1oc(cc1)OC)c(c2)C
• Canonical SMILES: COc1ccc(o1)C(=O)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C17H15NO5/c1-9-7-15(19)22-14-6-10(2)12(8-11(9)14)18-17(20)13-4-5-16(21-3)23-13/h4-8H,1-3H3,(H,18,20)
• InChIKey: QOCRUNVRAOLDOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.041991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6799257
• LogD (pH = 7.4): 2.6798327
• Log P: 2.6799269
• 摩尔折射率: 84.5127 cm^3
• 极化性: 31.351667 Å^3
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.45
• 极化表面积: 81.68 Å^2
• 可自由旋转的化学键: 3