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

• ChemBase编号: 219451
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)Nc2ccc(Cn3ncnc3)cc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1cncn1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C27H28N4O5/c1-16-17(2)26(33)35-25-20-9-10-27(3,4)36-21(20)11-22(24(16)25)34-13-23(32)30-19-7-5-18(6-8-19)12-31-15-28-14-29-31/h5-8,11,14-15H,9-10,12-13H2,1-4H3,(H,30,32)
• InChIKey: OJLLZIQHLCZNRS-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-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide
• IUPAC传统名: 2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

登记号

• PubChem SID: 164275361
• PubChem CID: 16409357

理论计算性质

• Acid pKa: 12.598919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7224472
• LogD (pH = 7.4): 3.7226644
• Log P: 3.7226698
• 摩尔折射率: 147.1337 cm^3
• 极化性: 50.91514 Å^3
• 极化表面积: 104.57 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