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

• ChemBase编号: 217604
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2OC)OC)CC(=O)N(Cc1ccccc1)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H23NO5/c1-14-16-10-11-18(26-3)21(27-4)20(16)28-22(25)17(14)12-19(24)23(2)13-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3
• InChIKey: DWYVLLZSUOCRFY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273514
• PubChem CID: 16407602

理论计算性质

• Acid pKa: 14.7238455
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6521716
• LogD (pH = 7.4): 2.6521716
• Log P: 2.6521716
• 摩尔折射率: 105.6087 cm^3
• 极化性: 40.74837 Å^3
• 极化表面积: 65.07 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