3-(2-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5-methoxy-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 220350
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCc3c(C1)[nH]cn3)c(=O)o2
• InChI: InChI=1S/C24H27N3O5/c1-13-15(9-20(28)27-8-6-16-17(11-27)26-12-25-16)23(29)31-22-14-5-7-24(2,3)32-18(14)10-19(30-4)21(13)22/h10,12H,5-9,11H2,1-4H3,(H,25,26)
• InChIKey: KOBQSCYOTOQNIO-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-4,8,8-trimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC传统名: 3-(2-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5-methoxy-4,8,8-trimethyl-9H,10H-pyrano[2,3-h]chromen-2-one

登记号

• PubChem SID: 164276260
• PubChem CID: 17572170

理论计算性质

• Acid pKa: 12.3062315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.087612
• LogD (pH = 7.4): 1.681162
• Log P: 1.7050236
• 摩尔折射率: 118.1404 cm^3
• 极化性: 45.265717 Å^3
• 极化表面积: 93.75 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