N-benzyl-2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamide

• ChemBase编号: 217821
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: c1(c(c2c(oc1=O)cc(cc2O)O)C)CC(=O)N(Cc1ccccc1)C
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2C)CC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C20H19NO5/c1-12-15(10-18(24)21(2)11-13-6-4-3-5-7-13)20(25)26-17-9-14(22)8-16(23)19(12)17/h3-9,22-23H,10-11H2,1-2H3
• InChIKey: BBWRLLGQUSZPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamide
• IUPAC传统名: N-benzyl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-methylacetamide

登记号

• PubChem SID: 164273731
• PubChem CID: 16407814

理论计算性质

• Acid pKa: 7.3986764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.354968
• LogD (pH = 7.4): 2.0522368
• Log P: 2.3603835
• 摩尔折射率: 96.6441 cm^3
• 极化性: 36.928593 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 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