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

• ChemBase编号: 214036
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCc1ccncc1
• Canonical SMILES: O=C(NCc1ccncc1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H24N2O5/c1-14-10-20(27)29-22-16-4-7-23(2,3)30-17(16)11-18(21(14)22)28-13-19(26)25-12-15-5-8-24-9-6-15/h5-6,8-11H,4,7,12-13H2,1-3H3,(H,25,26)
• InChIKey: OROWBXRNPAFEHJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269946
• PubChem CID: 4869335

理论计算性质

• Acid pKa: 13.70403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2408512
• LogD (pH = 7.4): 2.3489168
• Log P: 2.350538
• 摩尔折射率: 110.9838 cm^3
• 极化性: 42.73905 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 5
• 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