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

• ChemBase编号: 218116
• 分子式: C17H23NO6
• 平均质量: 337.36762
• 单一同位素质量: 337.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC(CO)(C)C)(C)C
• Canonical SMILES: OCC(NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)(C)C
• InChI: InChI=1S/C17H23NO6/c1-16(2,9-19)18-14(22)8-23-10-5-11(20)15-12(21)7-17(3,4)24-13(15)6-10/h5-6,19-20H,7-9H2,1-4H3,(H,18,22)
• InChIKey: RPMZFMUXWOCPII-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-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

登记号

• PubChem SID: 164274026
• PubChem CID: 16408094

理论计算性质

• Acid pKa: 9.875927
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0992272
• LogD (pH = 7.4): 1.097808
• Log P: 1.0992454
• 摩尔折射率: 86.7182 cm^3
• 极化性: 33.776356 Å^3
• 极化表面积: 105.09 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