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

• ChemBase编号: 227577
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: n12c(nnc1cccc2)CNC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCc1nnc2n1cccc2)C
• InChI: InChI=1S/C21H20N4O4/c1-13-9-21(27)29-17-11-16(28-2)14(10-15(13)17)6-7-20(26)22-12-19-24-23-18-5-3-4-8-25(18)19/h3-5,8-11H,6-7,12H2,1-2H3,(H,22,26)
• InChIKey: HJGADXBGZLJNQF-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-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}propanamide

登记号

• PubChem SID: 164283487
• PubChem CID: 71754705

理论计算性质

• Acid pKa: 12.974042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0475098
• LogD (pH = 7.4): 1.0476224
• Log P: 1.0476248
• 摩尔折射率: 108.9555 cm^3
• 极化性: 40.32813 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 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