N-[(3,4-dimethoxyphenyl)methyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide

• ChemBase编号: 212825
• 分子式: C23H25NO6
• 平均质量: 411.4477
• 单一同位素质量: 411.16818753
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H25NO6/c1-13-8-19(22-14(2)15(3)23(26)30-20(22)9-13)29-12-21(25)24-11-16-6-7-17(27-4)18(10-16)28-5/h6-10H,11-12H2,1-5H3,(H,24,25)
• InChIKey: YPZPRKYJOLNQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamide

登记号

• PubChem SID: 164268735
• PubChem CID: 4965994

理论计算性质

• Acid pKa: 13.816257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1379023
• LogD (pH = 7.4): 3.137902
• Log P: 3.1379023
• 摩尔折射率: 112.0346 cm^3
• 极化性: 43.200996 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 7
• 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