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

• ChemBase编号: 217303
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)COc1c2c(c3c(OC(CC3)(C)C)c1)oc(=O)cc2CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)Nc1nc3c([nH]1)cccc3)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H25N3O5/c1-4-14-11-21(30)32-23-15-9-10-25(2,3)33-18(15)12-19(22(14)23)31-13-20(29)28-24-26-16-7-5-6-8-17(16)27-24/h5-8,11-12H,4,9-10,13H2,1-3H3,(H2,26,27,28,29)
• InChIKey: QLIKWMGTKYGRNG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273213
• PubChem CID: 16407381

理论计算性质

• Acid pKa: 9.433862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2758875
• LogD (pH = 7.4): 4.2726493
• Log P: 4.2763824
• 摩尔折射率: 123.0713 cm^3
• 极化性: 47.93369 Å^3
• 极化表面积: 102.54 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