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

• ChemBase编号: 227816
• 分子式: C25H24N2O5
• 平均质量: 432.46846
• 单一同位素质量: 432.16852188
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C25H24N2O5/c1-14-11-22(29)31-24-16-7-9-25(2,3)32-19(16)12-20(23(14)24)30-13-21(28)27-18-6-4-5-17-15(18)8-10-26-17/h4-6,8,10-12,26H,7,9,13H2,1-3H3,(H,27,28)
• InChIKey: RFTYEZXPJQHWJK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283726
• PubChem CID: 71754935

理论计算性质

• Acid pKa: 12.138399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9600677
• LogD (pH = 7.4): 3.9600601
• Log P: 3.9600677
• 摩尔折射率: 121.173 cm^3
• 极化性: 46.969715 Å^3
• 极化表面积: 89.65 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