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

• ChemBase编号: 219753
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C22H23N3O4/c1-13(2)11-28-15-4-5-16-14(3)17(22(27)29-20(16)8-15)9-21(26)25-7-6-18-19(10-25)24-12-23-18/h4-5,8,12H,1,6-7,9-11H2,2-3H3,(H,23,24)
• InChIKey: IFUKRSQCCVFBKL-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-methyl-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-methyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164275663
• PubChem CID: 16409644

理论计算性质

• Acid pKa: 12.306658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0382855
• LogD (pH = 7.4): 1.6318355
• Log P: 1.6556971
• 摩尔折射率: 108.1543 cm^3
• 极化性: 41.44387 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