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

• ChemBase编号: 218244
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)NCCCn1cncc1)c1ccccc1
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C23H21N3O5/c27-18-11-17(30-14-22(29)25-7-4-9-26-10-8-24-15-26)12-21-23(18)19(28)13-20(31-21)16-5-2-1-3-6-16/h1-3,5-6,8,10-13,15,27H,4,7,9,14H2,(H,25,29)
• InChIKey: UPROLYVYFNZSOR-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-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]-N-[3-(imidazol-1-yl)propyl]acetamide

登记号

• PubChem SID: 164274154
• PubChem CID: 16408219

理论计算性质

• Acid pKa: 8.556212
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4845309
• LogD (pH = 7.4): 1.9195447
• Log P: 1.8915015
• 摩尔折射率: 115.0247 cm^3
• 极化性: 43.396164 Å^3
• 极化表面积: 102.68 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