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

• ChemBase编号: 197028
• 分子式: C26H23NO6
• 平均质量: 445.46392
• 单一同位素质量: 445.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCc1cc(c(cc1)OC)OC)cc2)c1ccccc1
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc3c(c2)oc(=O)cc3c2ccccc2)ccc1OC
• InChI: InChI=1S/C26H23NO6/c1-30-22-11-8-17(12-24(22)31-2)15-27-25(28)16-32-19-9-10-20-21(18-6-4-3-5-7-18)14-26(29)33-23(20)13-19/h3-14H,15-16H2,1-2H3,(H,27,28)
• InChIKey: IEWUWBYHRHLXNX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252938
• PubChem CID: 1750184

理论计算性质

• Acid pKa: 13.544755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3627343
• LogD (pH = 7.4): 3.362734
• Log P: 3.3627343
• 摩尔折射率: 131.907 cm^3
• 极化性: 47.32323 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: Rare Derivatives of Natural Compounds