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

• ChemBase编号: 225786
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1ncc[nH]1
• Canonical SMILES: O=C(Nc1ncc[nH]1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C20H21N3O5/c1-11-8-16(25)27-18-12-4-5-20(2,3)28-13(12)9-14(17(11)18)26-10-15(24)23-19-21-6-7-22-19/h6-9H,4-5,10H2,1-3H3,(H2,21,22,23,24)
• InChIKey: UIHPLVRFDZAAGO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281696
• PubChem CID: 71753558

理论计算性质

• Acid pKa: 9.624859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.421089
• LogD (pH = 7.4): 2.4245312
• Log P: 2.4270856
• 摩尔折射率: 102.5146 cm^3
• 极化性: 38.647537 Å^3
• 极化表面积: 102.54 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