2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 213803
• 分子式: C17H21NO6
• 平均质量: 335.35174
• 单一同位素质量: 335.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCCO
• Canonical SMILES: Cc1c(CC(=O)NCCCO)c(=O)oc2c1ccc(c2OC)OC
• InChI: InChI=1S/C17H21NO6/c1-10-11-5-6-13(22-2)16(23-3)15(11)24-17(21)12(10)9-14(20)18-7-4-8-19/h5-6,19H,4,7-9H2,1-3H3,(H,18,20)
• InChIKey: TWVZXTDCLIKEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164269713
• PubChem CID: 4868951

理论计算性质

• Acid pKa: 14.576628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0738802
• LogD (pH = 7.4): 0.07388023
• Log P: 0.073880255
• 摩尔折射率: 87.2571 cm^3
• 极化性: 33.6797 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: Rare Derivatives of Natural Compounds