2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide

• ChemBase编号: 226519
• 分子式: C21H22N4O5
• 平均质量: 410.42318
• 单一同位素质量: 410.15901982
• SMILES: n12c(nnc1CCNC(=O)COc1cc3c(C(=O)CC(O3)(C)C)c(c1)O)cccc2
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCCc1nnc2n1cccc2
• InChI: InChI=1S/C21H22N4O5/c1-21(2)11-15(27)20-14(26)9-13(10-16(20)30-21)29-12-19(28)22-7-6-18-24-23-17-5-3-4-8-25(17)18/h3-5,8-10,26H,6-7,11-12H2,1-2H3,(H,22,28)
• InChIKey: RQAKLQADDYJHNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)acetamide

登记号

• PubChem SID: 164282429
• PubChem CID: 71753684

理论计算性质

• Acid pKa: 9.876396
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.95247257
• LogD (pH = 7.4): 0.95126134
• Log P: 0.95269996
• 摩尔折射率: 110.1025 cm^3
• 极化性: 41.135048 Å^3
• 极化表面积: 115.05 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