N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase编号: 220688
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NCCc2nc[nH]c2)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C23H21N3O5/c1-29-20-4-2-3-16-11-19(23(28)31-22(16)20)15-5-7-18(8-6-15)30-13-21(27)25-10-9-17-12-24-14-26-17/h2-8,11-12,14H,9-10,13H2,1H3,(H,24,26)(H,25,27)
• InChIKey: XEFBQOKNJSOJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

登记号

• PubChem SID: 164276598
• PubChem CID: 42506708

理论计算性质

• Acid pKa: 13.08638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1662095
• LogD (pH = 7.4): 1.9032825
• Log P: 1.9553094
• 摩尔折射率: 113.4752 cm^3
• 极化性: 43.552628 Å^3
• 极化表面积: 102.54 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