2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 213976
• 分子式: C22H23NO6
• 平均质量: 397.42112
• 单一同位素质量: 397.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C22H23NO6/c1-13-16-9-10-18(27-3)21(28-4)20(16)29-22(25)17(13)11-19(24)23-12-14-5-7-15(26-2)8-6-14/h5-10H,11-12H2,1-4H3,(H,23,24)
• InChIKey: VLJWLWBUMJLYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164269886
• PubChem CID: 4869233

理论计算性质

• Acid pKa: 14.496331
• 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: 41.4404 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