2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 219604
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)Nc2nc[nH]n2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1n[nH]cn1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C20H22N4O5/c1-10-11(2)18(26)28-17-12-5-6-20(3,4)29-13(12)7-14(16(10)17)27-8-15(25)23-19-21-9-22-24-19/h7,9H,5-6,8H2,1-4H3,(H2,21,22,23,24,25)
• InChIKey: LKDGBFONFAEUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1H-1,2,4-triazol-3-yl)acetamide

登记号

• PubChem SID: 164275514
• PubChem CID: 16409500

理论计算性质

• Acid pKa: 8.889469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.553133
• LogD (pH = 7.4): 2.539745
• Log P: 2.5533066
• 摩尔折射率: 107.2511 cm^3
• 极化性: 39.626663 Å^3
• 极化表面积: 115.43 Å^2
• 可自由旋转的化学键: 4
• 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