N-(2-hydroxy-2-phenylethyl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 211339
• 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(c2C)OC)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H23NO5/c1-13-16-9-10-19(27-3)14(2)21(16)28-22(26)17(13)11-20(25)23-12-18(24)15-7-5-4-6-8-15/h4-10,18,24H,11-12H2,1-3H3,(H,23,25)
• InChIKey: OPWREEZWFZKTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164267249
• PubChem CID: 4838125

理论计算性质

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.998031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4692533
• LogD (pH = 7.4): 2.4692533
• Log P: 2.4692533
• 摩尔折射率: 105.2525 cm^3
• 极化性: 40.612625 Å^3
• 极化表面积: 84.86 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds