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

• ChemBase编号: 218026
• 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)N(Cc1ccccc1)C)(C)C
• Canonical SMILES: CN(C(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H23NO5/c1-21(2)11-17(24)20-16(23)9-15(10-18(20)27-21)26-13-19(25)22(3)12-14-7-5-4-6-8-14/h4-10,23H,11-13H2,1-3H3
• InChIKey: WXOFTSJMPLTSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-methylacetamide
• IUPAC传统名: N-benzyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-methylacetamide

登记号

• PubChem SID: 164273936
• PubChem CID: 16408009

理论计算性质

• Acid pKa: 9.876396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0403268
• LogD (pH = 7.4): 3.038909
• Log P: 3.040345
• 摩尔折射率: 100.8782 cm^3
• 极化性: 38.997543 Å^3
• 极化表面积: 76.07 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