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

• ChemBase编号: 197101
• 分子式: C31H24N2O4
• 平均质量: 488.53326
• 单一同位素质量: 488.17360726
• SMILES: n1(c2c(c3c1cccc3)cc(NC(=O)COc1cc3c(c(cc(=O)o3)c3ccccc3)cc1)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C31H24N2O4/c1-2-33-27-11-7-6-10-23(27)26-16-21(12-15-28(26)33)32-30(34)19-36-22-13-14-24-25(20-8-4-3-5-9-20)18-31(35)37-29(24)17-22/h3-18H,2,19H2,1H3,(H,32,34)
• InChIKey: ABIJKUBDGRJKCZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253011
• PubChem CID: 1750369

理论计算性质

• Acid pKa: 12.485726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.669296
• LogD (pH = 7.4): 5.6692924
• Log P: 5.6692963
• 摩尔折射率: 152.9859 cm^3
• 极化性: 56.798237 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds