2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

• ChemBase编号: 218759
• 分子式: C26H23N3O4
• 平均质量: 441.47852
• 单一同位素质量: 441.16885623
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1nc[nH]c1)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C26H23N3O4/c1-15-19-10-21-22(17-6-4-3-5-7-17)13-32-24(21)16(2)25(19)33-26(31)20(15)11-23(30)28-9-8-18-12-27-14-29-18/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: GPZYSNXDSSEGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164274669
• PubChem CID: 16408707

理论计算性质

• Acid pKa: 13.091558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4745228
• LogD (pH = 7.4): 3.211596
• Log P: 3.263623
• 摩尔折射率: 123.9361 cm^3
• 极化性: 49.624252 Å^3
• 极化表面积: 97.22 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