2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 214178
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C22H23NO5/c1-13-10-18(24)21-14(2)17(22(26)28-19(21)11-13)12-20(25)23-9-8-15-4-6-16(27-3)7-5-15/h4-7,10-11,24H,8-9,12H2,1-3H3,(H,23,25)
• InChIKey: WWDYCQCQBIKQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164270088
• PubChem CID: 5741935

理论计算性质

• Acid pKa: 7.661308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0817182
• LogD (pH = 7.4): 2.8964717
• Log P: 3.0846841
• 摩尔折射率: 106.0259 cm^3
• 极化性: 40.60102 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 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