7-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4-propyl-2H-chromen-2-one

• ChemBase编号: 219122
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c12c(nc[nH]2)CCN(C(=O)COc2cc3oc(=O)cc(c3cc2)CCC)C1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C20H21N3O4/c1-2-3-13-8-20(25)27-18-9-14(4-5-15(13)18)26-11-19(24)23-7-6-16-17(10-23)22-12-21-16/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,21,22)
• InChIKey: VZDPPMQYOQVWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4-propyl-2H-chromen-2-one
• IUPAC传统名: 7-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4-propylchromen-2-one

登记号

• PubChem SID: 164275032
• PubChem CID: 16409039

理论计算性质

• Acid pKa: 12.308386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9109233
• LogD (pH = 7.4): 1.5044682
• Log P: 1.5283293
• 摩尔折射率: 99.3727 cm^3
• 极化性: 38.0154 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5
• 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