3-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 218969
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C23H25N3O4/c1-13(2)11-29-20-6-5-16-14(3)17(23(28)30-22(16)15(20)4)9-21(27)26-8-7-18-19(10-26)25-12-24-18/h5-6,12H,1,7-11H2,2-4H3,(H,24,25)
• InChIKey: UWVSLTWQSAXHRB-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)-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 3-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164274879
• PubChem CID: 16408902

理论计算性质

• Acid pKa: 12.306653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5517069
• LogD (pH = 7.4): 2.145257
• Log P: 2.1691184
• 摩尔折射率: 113.1955 cm^3
• 极化性: 43.20804 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5
• 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