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

• ChemBase编号: 218046
• 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)NCC(c1ccccc1)O)(C)C
• Canonical SMILES: O=C(NCC(c1ccccc1)O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO6/c1-21(2)10-16(24)20-15(23)8-14(9-18(20)28-21)27-12-19(26)22-11-17(25)13-6-4-3-5-7-13/h3-9,17,23,25H,10-12H2,1-2H3,(H,22,26)
• InChIKey: QLSPZAHGVGBELQ-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-hydroxy-2-phenylethyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(2-hydroxy-2-phenylethyl)acetamide

登记号

• PubChem SID: 164273956
• PubChem CID: 16408028

理论计算性质

• Acid pKa: 9.876286
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1863158
• LogD (pH = 7.4): 2.1848974
• Log P: 2.186334
• 摩尔折射率: 101.944 cm^3
• 极化性: 39.63944 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