N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 217729
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCC1N(CCC1)CC)c1ccccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C24H26N2O5/c1-2-26-10-6-9-17(26)14-25-23(29)15-30-18-11-19(27)24-20(28)13-21(31-22(24)12-18)16-7-4-3-5-8-16/h3-5,7-8,11-13,17,27H,2,6,9-10,14-15H2,1H3,(H,25,29)
• InChIKey: QPFQUDVKEBEAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164273639
• PubChem CID: 16407725

理论计算性质

• Acid pKa: 8.309747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10177497
• LogD (pH = 7.4): 1.5884778
• Log P: 2.1763747
• 摩尔折射率: 118.1977 cm^3
• 极化性: 45.135372 Å^3
• 极化表面积: 88.1 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