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

• ChemBase编号: 218988
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C20H21N3O5/c1-11-13(8-18(24)23-5-4-14-15(9-23)22-10-21-14)20(25)28-17-7-12(26-2)6-16(27-3)19(11)17/h6-7,10H,4-5,8-9H2,1-3H3,(H,21,22)
• InChIKey: QWXSPCCJBDMZPE-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)-5,7-dimethoxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5,7-dimethoxy-4-methylchromen-2-one

登记号

• PubChem SID: 164274898
• PubChem CID: 16408919

理论计算性质

• Acid pKa: 12.306242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09399687
• LogD (pH = 7.4): 0.49955314
• Log P: 0.52341473
• 摩尔折射率: 101.1728 cm^3
• 极化性: 38.722996 Å^3
• 极化表面积: 93.75 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