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

• ChemBase编号: 214265
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCc1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H23NO5/c1-14-16-9-10-18(26-2)21(27-3)20(16)28-22(25)17(14)13-19(24)23-12-11-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3,(H,23,24)
• InChIKey: DSMOZKUOXKDWBI-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-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide

登记号

• PubChem SID: 164270175
• PubChem CID: 4869748

理论计算性质

• Acid pKa: 14.680985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.717157
• LogD (pH = 7.4): 2.717157
• Log P: 2.717157
• 摩尔折射率: 105.467 cm^3
• 极化性: 40.750412 Å^3
• 极化表面积: 73.86 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