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

• ChemBase编号: 219113
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1Cc2c(nc[nH]2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCc2c(C1)[nH]cn2
• InChI: InChI=1S/C19H19N3O4/c1-11-13-4-3-12(25-2)7-17(13)26-19(24)14(11)8-18(23)22-6-5-15-16(9-22)21-10-20-15/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: SEELIMOTTIVCEV-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-methyl-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-methylchromen-2-one

登记号

• PubChem SID: 164275023
• PubChem CID: 16409030

理论计算性质

• Acid pKa: 12.306659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0636744
• LogD (pH = 7.4): 0.6572244
• Log P: 0.681086
• 摩尔折射率: 94.7096 cm^3
• 极化性: 36.180637 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