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

• ChemBase编号: 218010
• 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)Nc1cc(C(O)C)ccc1)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(O)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H23NO6/c1-12(23)13-5-4-6-14(7-13)22-19(26)11-27-15-8-16(24)20-17(25)10-21(2,3)28-18(20)9-15/h4-9,12,23-24H,10-11H2,1-3H3,(H,22,26)
• InChIKey: HVFPEEXWRDHKFU-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-[3-(1-hydroxyethyl)phenyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-[3-(1-hydroxyethyl)phenyl]acetamide

登记号

• PubChem SID: 164273920
• PubChem CID: 16407996

理论计算性质

• 摩尔折射率: 104.162 cm^3
• 极化性: 39.626183 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
• Acid pKa: 9.875446
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.7589712
• LogD (pH = 7.4): 2.7575502
• Log P: 2.7589893

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds