3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)propanamide

• ChemBase编号: 227497
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: n12c(nnc1CCNC(=O)CCc1cc3c(oc(=O)cc3C)cc1OC)cccc2
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCc1nnc2n1cccc2)C
• InChI: InChI=1S/C22H22N4O4/c1-14-11-22(28)30-18-13-17(29-2)15(12-16(14)18)6-7-21(27)23-9-8-20-25-24-19-5-3-4-10-26(19)20/h3-5,10-13H,6-9H2,1-2H3,(H,23,27)
• InChIKey: GMXGNRRRVKPEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)propanamide

登记号

• PubChem SID: 164283407
• PubChem CID: 71754628

理论计算性质

• Acid pKa: 15.114096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2844281
• LogD (pH = 7.4): 1.284635
• Log P: 1.2846376
• 摩尔折射率: 113.6549 cm^3
• 极化性: 42.16512 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 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