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

• ChemBase编号: 221117
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c12c(nc[nH]2)CCN(C(=O)COc2cc3oc(=O)cc(c3cc2)C)C1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H17N3O4/c1-11-6-18(23)25-16-7-12(2-3-13(11)16)24-9-17(22)21-5-4-14-15(8-21)20-10-19-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,19,20)
• InChIKey: COEZUUHBUIVGBG-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-methyl-2H-chromen-2-one
• IUPAC传统名: 7-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4-methylchromen-2-one

登记号

• PubChem SID: 164277027
• PubChem CID: 42507243

理论计算性质

• Acid pKa: 12.308386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.021785958
• LogD (pH = 7.4): 0.61533093
• Log P: 0.6391919
• 摩尔折射率: 90.1707 cm^3
• 极化性: 34.34643 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 3
• 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