2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-phenylpropyl)acetamide

• ChemBase编号: 214104
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCCc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCCCc1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-14-11-18(24)21-15(2)17(22(26)27-19(21)12-14)13-20(25)23-10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-12,24H,6,9-10,13H2,1-2H3,(H,23,25)
• InChIKey: GNDYTDXHMXEGBP-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-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(3-phenylpropyl)acetamide

登记号

• PubChem SID: 164270014
• PubChem CID: 6221896

理论计算性质

• Acid pKa: 7.661308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.683958
• LogD (pH = 7.4): 3.4987116
• Log P: 3.6869242
• 摩尔折射率: 104.1637 cm^3
• 极化性: 39.918022 Å^3
• 极化表面积: 75.63 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