N-benzyl-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamide

• ChemBase编号: 218565
• 分子式: C20H19NO5
• 平均质量: 353.36856
• 单一同位素质量: 353.12632271
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2O)O)CC(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1)C)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C20H19NO5/c1-12-14-8-9-16(22)18(24)19(14)26-20(25)15(12)10-17(23)21(2)11-13-6-4-3-5-7-13/h3-9,22,24H,10-11H2,1-2H3
• InChIKey: LEMOLXHDCRSYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-methylacetamide
• IUPAC传统名: N-benzyl-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-methylacetamide

登记号

• PubChem SID: 164274475
• PubChem CID: 16408522

理论计算性质

• Acid pKa: 7.976759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0089471
• LogD (pH = 7.4): 2.9090934
• Log P: 3.0103836
• 摩尔折射率: 96.6441 cm^3
• 极化性: 36.930214 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