N-(1H-1,3-benzodiazol-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: 216976
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)Nc2nc3c([nH]2)cccc3)OC(CC1)(C)C
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C25H25N3O5/c1-13-14(2)23(30)32-22-15-9-10-25(3,4)33-18(15)11-19(21(13)22)31-12-20(29)28-24-26-16-7-5-6-8-17(16)27-24/h5-8,11H,9-10,12H2,1-4H3,(H2,26,27,28,29)
• InChIKey: BOCZVPFMZCIUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-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-(1H-1,3-benzodiazol-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: 164272886
• PubChem CID: 16407126

理论计算性质

• 极化表面积: 102.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.433862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2268696
• LogD (pH = 7.4): 4.2236314
• Log P: 4.2273645
• 摩尔折射率: 122.8274 cm^3
• 极化性: 47.933575 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds