2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(propan-2-yloxy)phenyl]acetamide

• ChemBase编号: 190255
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)Nc1ccc(OC(C)C)cc1)cc2)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)Nc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C23H25NO5/c1-5-19-15(4)20-11-10-18(12-21(20)29-23(19)26)27-13-22(25)24-16-6-8-17(9-7-16)28-14(2)3/h6-12,14H,5,13H2,1-4H3,(H,24,25)
• InChIKey: PMHXOGFDZPIWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(propan-2-yloxy)phenyl]acetamide
• IUPAC传统名: 2-[(3-ethyl-4-methyl-2-oxochromen-7-yl)oxy]-N-(4-isopropoxyphenyl)acetamide

登记号

• PubChem SID: 164246165
• PubChem CID: 1331485

理论计算性质

• Acid pKa: 12.706284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.293199
• LogD (pH = 7.4): 4.2931967
• Log P: 4.293199
• 摩尔折射率: 111.2444 cm^3
• 极化性: 42.57343 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