2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

• ChemBase编号: 225985
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: n12c(nnc1CCCNC(=O)COc1cc3oc(=O)c(c(c3cc1)C)C)cccc2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C22H22N4O4/c1-14-15(2)22(28)30-18-12-16(8-9-17(14)18)29-13-21(27)23-10-5-7-20-25-24-19-6-3-4-11-26(19)20/h3-4,6,8-9,11-12H,5,7,10,13H2,1-2H3,(H,23,27)
• InChIKey: BAFOOBKFWDOQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide
• IUPAC传统名: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)acetamide

登记号

• PubChem SID: 164281895
• PubChem CID: 71691977

理论计算性质

• Acid pKa: 14.5603895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3642951
• LogD (pH = 7.4): 1.3645128
• Log P: 1.3645157
• 摩尔折射率: 112.943 cm^3
• 极化性: 42.166927 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