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

• ChemBase编号: 220514
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)NCCc1nc[nH]c1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2)c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C22H19N3O4/c26-21(24-9-8-17-12-23-14-25-17)13-28-18-7-6-16-10-19(15-4-2-1-3-5-15)22(27)29-20(16)11-18/h1-7,10-12,14H,8-9,13H2,(H,23,25)(H,24,26)
• InChIKey: CBKZJHVWCONFDE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276424
• PubChem CID: 17572315

理论计算性质

• Acid pKa: 13.082002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3238807
• LogD (pH = 7.4): 2.0609536
• Log P: 2.1129806
• 摩尔折射率: 107.012 cm^3
• 极化性: 41.02055 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