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

• ChemBase编号: 218224
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCc1nc[nH]c1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H19N3O4/c26-21(24-9-8-16-12-23-14-25-16)13-28-17-6-7-18-19(15-4-2-1-3-5-15)11-22(27)29-20(18)10-17/h1-7,10-12,14H,8-9,13H2,(H,23,25)(H,24,26)
• InChIKey: GVERLFBEFPSFSE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274134
• PubChem CID: 16408199

理论计算性质

• Acid pKa: 13.081409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0889915
• LogD (pH = 7.4): 1.8260645
• Log P: 1.8780915
• 摩尔折射率: 116.1126 cm^3
• 极化性: 40.947994 Å^3
• 极化表面积: 93.31 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