2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-methoxypropyl)acetamide

• ChemBase编号: 213503
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCCOC
• Canonical SMILES: Cc1c(CC(=O)NCCCOC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C17H21NO5/c1-10-12-5-6-14(19)11(2)16(12)23-17(21)13(10)9-15(20)18-7-4-8-22-3/h5-6,19H,4,7-9H2,1-3H3,(H,18,20)
• InChIKey: HRIZBKZVWKVADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-methoxypropyl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(3-methoxypropyl)acetamide

登记号

• PubChem SID: 164269413
• PubChem CID: 6236196

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2413697
• LogD (pH = 7.4): 1.1804334
• Log P: 1.2422054
• 摩尔折射率: 86.104 cm^3
• 极化性: 32.89396 Å^3
• 极化表面积: 84.86 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