2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[4-(2-hydroxyethyl)phenyl]acetamide

• ChemBase编号: 218184
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)Nc1ccc(cc1)CCO)C
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=C)C)cc(c2)C
• InChI: InChI=1S/C25H27NO5/c1-15(2)14-30-21-11-16(3)12-22-24(21)17(4)20(25(29)31-22)13-23(28)26-19-7-5-18(6-8-19)9-10-27/h5-8,11-12,27H,1,9-10,13-14H2,2-4H3,(H,26,28)
• InChIKey: XEMVAKKGRZYGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[4-(2-hydroxyethyl)phenyl]acetamide
• IUPAC传统名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[4-(2-hydroxyethyl)phenyl]acetamide

登记号

• PubChem SID: 164274094
• PubChem CID: 16408162

理论计算性质

• Acid pKa: 10.876349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8886044
• LogD (pH = 7.4): 3.8884614
• Log P: 3.888606
• 摩尔折射率: 121.2514 cm^3
• 极化性: 45.802956 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 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