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

• ChemBase编号: 214372
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)C
• InChI: InChI=1S/C17H21NO5/c1-9(2)4-5-18-15(21)8-12-10(3)16-13(20)6-11(19)7-14(16)23-17(12)22/h6-7,9,19-20H,4-5,8H2,1-3H3,(H,18,21)
• InChIKey: YFLBNXZBMYQDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-methylbutyl)acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-methylbutyl)acetamide

登记号

• PubChem SID: 164270282
• PubChem CID: 6221953

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0177372
• LogD (pH = 7.4): 1.7150103
• Log P: 2.0231526
• 摩尔折射率: 85.557 cm^3
• 极化性: 32.883163 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