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

• ChemBase编号: 219146
• 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(c2)OC)CCC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C20H21N3O4/c1-12-14-4-3-13(26-2)9-18(14)27-20(25)15(12)5-6-19(24)23-8-7-16-17(10-23)22-11-21-16/h3-4,9,11H,5-8,10H2,1-2H3,(H,21,22)
• InChIKey: XPYKPFGQDNIQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-7-methoxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-(3-{3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-oxopropyl)-7-methoxy-4-methylchromen-2-one

登记号

• PubChem SID: 164275056
• PubChem CID: 16409065

理论计算性质

• Acid pKa: 12.308445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50824183
• LogD (pH = 7.4): 1.101793
• Log P: 1.1256547
• 摩尔折射率: 99.3106 cm^3
• 极化性: 38.01583 Å^3
• 极化表面积: 84.52 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