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

• ChemBase编号: 211066
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCc1c(cc(cc1)OC)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)COc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H23NO6/c1-13-7-18(22-14(2)9-21(25)29-19(22)8-13)28-12-20(24)23-11-15-5-6-16(26-3)10-17(15)27-4/h5-10H,11-12H2,1-4H3,(H,23,24)
• InChIKey: MSVPVMIBNTXNRU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266976
• PubChem CID: 4837480

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7423518
• LogD (pH = 7.4): 2.7423515
• Log P: 2.7423518
• 摩尔折射率: 107.6775 cm^3
• 极化性: 41.363308 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
• Acid pKa: 13.596503

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds