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

• ChemBase编号: 218785
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC(c1ccccc1)C)(C)C
• Canonical SMILES: O=C(NC(c1ccccc1)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO5/c1-13(14-7-5-4-6-8-14)22-19(25)12-26-15-9-16(23)20-17(24)11-21(2,3)27-18(20)10-15/h4-10,13,23H,11-12H2,1-3H3,(H,22,25)
• InChIKey: OZXVNYLLBMXYAY-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-phenylethyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(1-phenylethyl)acetamide

登记号

• PubChem SID: 164274695
• PubChem CID: 16408732

理论计算性质

• Acid pKa: 9.876215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2332258
• LogD (pH = 7.4): 3.2318072
• Log P: 3.233244
• 摩尔折射率: 100.4003 cm^3
• 极化性: 38.997147 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