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

• ChemBase编号: 219558
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)C)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C20H21N3O4/c1-11-6-16(26-3)19-12(2)13(20(25)27-17(19)7-11)8-18(24)23-5-4-14-15(9-23)22-10-21-14/h6-7,10H,4-5,8-9H2,1-3H3,(H,21,22)
• InChIKey: IDXVDAHNOLHTEQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275468
• PubChem CID: 16409458

理论计算性质

• Acid pKa: 12.306228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5770958
• LogD (pH = 7.4): 1.1706458
• Log P: 1.1945074
• 摩尔折射率: 99.7508 cm^3
• 极化性: 37.94272 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