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

• ChemBase编号: 216201
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1ccc(cc1)CCO)(C)C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO6/c1-21(2)11-17(25)20-16(24)9-15(10-18(20)28-21)27-12-19(26)22-14-5-3-13(4-6-14)7-8-23/h3-6,9-10,23-24H,7-8,11-12H2,1-2H3,(H,22,26)
• InChIKey: UITSZVKIKIGCDP-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-[4-(2-hydroxyethyl)phenyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[4-(2-hydroxyethyl)phenyl]acetamide

登记号

• PubChem SID: 164272111
• PubChem CID: 8015915

理论计算性质

• Acid pKa: 9.875638
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6310575
• LogD (pH = 7.4): 2.629637
• Log P: 2.6310756
• 摩尔折射率: 104.4982 cm^3
• 极化性: 39.555313 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 6
• 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