2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 220042
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1ccc(cc1)C(C)C)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H25NO5/c1-13(2)15-6-8-16(9-7-15)24-21(25)12-18-14(3)22-19(28-5)10-17(27-4)11-20(22)29-23(18)26/h6-11,13H,12H2,1-5H3,(H,24,25)
• InChIKey: UOOWJYCQHJSZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(4-isopropylphenyl)acetamide

登记号

• PubChem SID: 164275952
• PubChem CID: 4900057

理论计算性质

• Acid pKa: 10.879596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9665983
• LogD (pH = 7.4): 3.9664564
• Log P: 3.9666002
• 摩尔折射率: 111.8486 cm^3
• 极化性: 42.49891 Å^3
• 极化表面积: 73.86 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