7-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4,8-dimethyl-2H-chromen-2-one

• ChemBase编号: 219283
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C19H19N3O4/c1-11-7-18(24)26-19-12(2)16(4-3-13(11)19)25-9-17(23)22-6-5-14-15(8-22)21-10-20-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: PEWLYKPNOHGYRK-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)-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 7-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164275193
• PubChem CID: 16409194

理论计算性质

• Acid pKa: 12.308386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53520733
• LogD (pH = 7.4): 1.1287524
• Log P: 1.1526133
• 摩尔折射率: 95.2119 cm^3
• 极化性: 36.10766 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