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

• ChemBase编号: 219650
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OC)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C20H21N3O4/c1-11-13-4-5-17(26-3)12(2)19(13)27-20(25)14(11)8-18(24)23-7-6-15-16(9-23)22-10-21-15/h4-5,10H,6-9H2,1-3H3,(H,21,22)
• InChIKey: MKEJTZHAXSMBBO-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)-7-methoxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC传统名: 3-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-7-methoxy-4,8-dimethylchromen-2-one

登记号

• PubChem SID: 164275560
• PubChem CID: 16409542

理论计算性质

• Acid pKa: 12.306654
• 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: 37.942642 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