N-[2-(1H-imidazol-4-yl)ethyl]-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 219550
• 分子式: C23H21N3O4
• 平均质量: 403.43054
• 单一同位素质量: 403.15320617
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C23H21N3O4/c1-15-20(29-13-21(27)25-10-9-17-12-24-14-26-17)8-7-18-19(11-22(28)30-23(15)18)16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,26)(H,25,27)
• InChIKey: BVTHSJHTTLUREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164275460
• PubChem CID: 16409450

理论计算性质

• Acid pKa: 13.085634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6024128
• LogD (pH = 7.4): 2.339486
• Log P: 2.3915129
• 摩尔折射率: 121.1538 cm^3
• 极化性: 42.712772 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