2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2R)-2-hydroxypropyl]acetamide

• ChemBase编号: 218914
• 分子式: C17H21NO6
• 平均质量: 335.35174
• 单一同位素质量: 335.1368874
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NC[C@H](O)C)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)NC[C@H](O)C
• InChI: InChI=1S/C17H21NO6/c1-9(19)8-18-15(20)7-12-10(2)16-13(23-4)5-11(22-3)6-14(16)24-17(12)21/h5-6,9,19H,7-8H2,1-4H3,(H,18,20)
• InChIKey: JHGCCVUQWBEHQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(2R)-2-hydroxypropyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(2R)-2-hydroxypropyl]acetamide

登记号

• PubChem SID: 164274824
• PubChem CID: 16408854

理论计算性质

• Acid pKa: 14.427402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4304955
• LogD (pH = 7.4): 0.4304955
• Log P: 0.43049553
• 摩尔折射率: 86.8105 cm^3
• 极化性: 33.678047 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds