2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 218527
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCCc1nc[nH]c1)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)cc(=O)o2)NCCc1nc[nH]c1
• InChI: InChI=1S/C18H19N3O4/c1-11-5-14(18-12(2)7-17(23)25-15(18)6-11)24-9-16(22)20-4-3-13-8-19-10-21-13/h5-8,10H,3-4,9H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: VLNABGRUWCCTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,7-dimethyl-2-oxo-2H-chromen-5-yl)oxy]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(4,7-dimethyl-2-oxochromen-5-yl)oxy]-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164274437
• PubChem CID: 16408487

理论计算性质

• Acid pKa: 13.090353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4686089
• LogD (pH = 7.4): 1.2056819
• Log P: 1.2577088
• 摩尔折射率: 91.8831 cm^3
• 极化性: 34.995358 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 6
• 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