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

• ChemBase编号: 190648
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1ccc(OC(C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H21NO5/c1-13(2)26-16-6-4-15(5-7-16)22-20(23)12-25-17-8-9-18-14(3)10-21(24)27-19(18)11-17/h4-11,13H,12H2,1-3H3,(H,22,23)
• InChIKey: UKHXWDPPGMTQGI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246558
• PubChem CID: 1188736

理论计算性质

• Acid pKa: 12.706284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.45308
• LogD (pH = 7.4): 3.4530778
• Log P: 3.45308
• 摩尔折射率: 102.2863 cm^3
• 极化性: 38.895493 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