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

• ChemBase编号: 213916
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCc2cnccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(NCc1cccnc1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C24H26N2O5/c1-14-15(2)23(28)30-22-17-7-8-24(3,4)31-18(17)10-19(21(14)22)29-13-20(27)26-12-16-6-5-9-25-11-16/h5-6,9-11H,7-8,12-13H2,1-4H3,(H,26,27)
• InChIKey: MUVNCRDMSIAYKY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269826
• PubChem CID: 4869139

理论计算性质

• Acid pKa: 13.6686325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6735506
• LogD (pH = 7.4): 2.7450745
• Log P: 2.7460885
• 摩尔折射率: 115.3409 cm^3
• 极化性: 44.576267 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