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

• ChemBase编号: 212411
• 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)NCCCO)C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C17H21NO6/c1-10-12(9-15(20)18-5-4-6-19)17(21)24-14-8-11(22-2)7-13(23-3)16(10)14/h7-8,19H,4-6,9H2,1-3H3,(H,18,20)
• InChIKey: NUOTWDLJOMYOBN-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-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164268321
• PubChem CID: 4964874

理论计算性质

• Acid pKa: 14.534723
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0738802
• LogD (pH = 7.4): 0.073880225
• Log P: 0.073880255
• 摩尔折射率: 87.2571 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: 7
• 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