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

• ChemBase编号: 216802
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)Nc2ncccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1ccccn1)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C23H24N2O5/c1-13-14(2)22(27)29-21-15-8-9-23(3,4)30-16(15)11-17(20(13)21)28-12-19(26)25-18-7-5-6-10-24-18/h5-7,10-11H,8-9,12H2,1-4H3,(H,24,25,26)
• InChIKey: WJQLYTQYMSTZJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272712
• PubChem CID: 8016362

理论计算性质

• Acid pKa: 11.58042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6206262
• LogD (pH = 7.4): 3.633447
• Log P: 3.6336412
• 摩尔折射率: 112.6002 cm^3
• 极化性: 42.73431 Å^3
• 极化表面积: 86.75 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