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

• ChemBase编号: 211924
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C22H23NO6/c1-13-17-8-7-16(27-3)10-20(17)29-22(25)18(13)11-21(24)23-12-14-5-6-15(26-2)9-19(14)28-4/h5-10H,11-12H2,1-4H3,(H,23,24)
• InChIKey: GSBRARSZMPHDSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267834
• PubChem CID: 4839429

理论计算性质

• Acid pKa: 14.488367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2708244
• LogD (pH = 7.4): 2.2708244
• Log P: 2.2708244
• 摩尔折射率: 107.1752 cm^3
• 极化性: 41.436756 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