2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 218411
• 分子式: C24H24N2O6
• 平均质量: 436.45716
• 单一同位素质量: 436.1634365
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCCN1C(=O)CCC1)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCCCN1CCCC1=O
• InChI: InChI=1S/C24H24N2O6/c27-18-12-17(31-15-22(29)25-9-5-11-26-10-4-8-23(26)30)13-21-24(18)19(28)14-20(32-21)16-6-2-1-3-7-16/h1-3,6-7,12-14,27H,4-5,8-11,15H2,(H,25,29)
• InChIKey: QNSUVXNUUWYCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

登记号

• PubChem SID: 164274321
• PubChem CID: 16408379

理论计算性质

• Acid pKa: 8.548722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5829816
• LogD (pH = 7.4): 1.553825
• Log P: 1.5833669
• 摩尔折射率: 118.2698 cm^3
• 极化性: 44.848988 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 8
• 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