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

• ChemBase编号: 217986
• 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)NC(CC)C)(C)C
• Canonical SMILES: CCC(NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)C
• InChI: InChI=1S/C17H23NO5/c1-5-10(2)18-15(21)9-22-11-6-12(19)16-13(20)8-17(3,4)23-14(16)7-11/h6-7,10,19H,5,8-9H2,1-4H3,(H,18,21)
• InChIKey: JIVOQGRASFUYOC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273896
• PubChem CID: 16407973

理论计算性质

• Acid pKa: 9.876398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.388083
• LogD (pH = 7.4): 2.386665
• Log P: 2.388101
• 摩尔折射率: 85.0603 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