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

• ChemBase编号: 197575
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H23NO6/c1-14-10-22(25)29-19-12-16(5-6-17(14)19)28-13-21(24)23-9-8-15-4-7-18(26-2)20(11-15)27-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,23,24)
• InChIKey: JWBNVIYXZJOVGR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253485
• PubChem CID: 1082765

理论计算性质

• Acid pKa: 14.6158085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5175915
• LogD (pH = 7.4): 2.5175915
• Log P: 2.5175915
• 摩尔折射率: 107.3913 cm^3
• 极化性: 41.43982 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 8
• 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