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

• ChemBase编号: 219658
• 分子式: C23H19N3O4
• 平均质量: 401.41466
• 单一同位素质量: 401.1375561
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)N1Cc3c(nc[nH]3)CC1)cc2)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]cn2)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H19N3O4/c27-22(26-9-8-19-20(12-26)25-14-24-19)13-29-16-6-7-17-18(15-4-2-1-3-5-15)11-23(28)30-21(17)10-16/h1-7,10-11,14H,8-9,12-13H2,(H,24,25)
• InChIKey: HCCGXNVIYFTNLL-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-phenyl-2H-chromen-2-one
• IUPAC传统名: 7-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethoxy)-4-phenylchromen-2-one

登记号

• PubChem SID: 164275568
• PubChem CID: 16409549

理论计算性质

• Acid pKa: 12.308386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1555899
• LogD (pH = 7.4): 1.7491349
• Log P: 1.772996
• 摩尔折射率: 119.4414 cm^3
• 极化性: 42.059216 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4
• 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