2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(2-methylpropyl)acetamide

• ChemBase编号: 216730
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCC(C)C)(C)C
• Canonical SMILES: CC(CNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)C
• InChI: InChI=1S/C17H23NO5/c1-10(2)8-18-15(21)9-22-11-5-12(19)16-13(20)7-17(3,4)23-14(16)6-11/h5-6,10,19H,7-9H2,1-4H3,(H,18,21)
• InChIKey: ABFXVUZEXNVEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(2-methylpropyl)acetamide

登记号

• PubChem SID: 164272640
• PubChem CID: 8016299

理论计算性质

• Acid pKa: 9.876401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3364809
• LogD (pH = 7.4): 2.335063
• Log P: 2.336499
• 摩尔折射率: 85.1131 cm^3
• 极化性: 33.117035 Å^3
• 极化表面积: 84.86 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