N-(9-ethyl-9H-carbazol-3-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 197430
• 分子式: C26H22N2O4
• 平均质量: 426.46388
• 单一同位素质量: 426.15795719
• SMILES: n1(c2c(c3c1cccc3)cc(NC(=O)COc1cc3oc(=O)cc(c3cc1)C)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C26H22N2O4/c1-3-28-22-7-5-4-6-20(22)21-13-17(8-11-23(21)28)27-25(29)15-31-18-9-10-19-16(2)12-26(30)32-24(19)14-18/h4-14H,3,15H2,1-2H3,(H,27,29)
• InChIKey: KDNZFSIBGYTCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9-ethyl-9H-carbazol-3-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(9-ethylcarbazol-3-yl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164253340
• PubChem CID: 1751090

理论计算性质

• Acid pKa: 12.485726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.535492
• LogD (pH = 7.4): 4.5354886
• Log P: 4.535492
• 摩尔折射率: 123.7152 cm^3
• 极化性: 49.02419 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 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