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

• ChemBase编号: 214330
• 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(c2O)O)C)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O)C
• InChI: InChI=1S/C17H21NO5/c1-9(2)6-7-18-14(20)8-12-10(3)11-4-5-13(19)15(21)16(11)23-17(12)22/h4-5,9,19,21H,6-8H2,1-3H3,(H,18,20)
• InChIKey: XOJWWMKOYKYTKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270240
• PubChem CID: 6221945

理论计算性质

• Acid pKa: 7.9767675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6717162
• LogD (pH = 7.4): 2.5718641
• Log P: 2.6731524
• 摩尔折射率: 85.557 cm^3
• 极化性: 32.884766 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5
• 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