10-(2H-1,3-benzodioxol-5-yl)-14,14-dimethyl-9-(2-methylpropanoyl)-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraen-12-one

• ChemBase编号: 185880
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: N1(C(C2=C(Nc3c1cccc3)CC(CC2=O)(C)C)c1cc2c(OCO2)cc1)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)N1C(c2ccc3c(c2)OCO3)C2=C(Nc3c1cccc3)CC(CC2=O)(C)C)C
• InChI: InChI=1S/C26H28N2O4/c1-15(2)25(30)28-19-8-6-5-7-17(19)27-18-12-26(3,4)13-20(29)23(18)24(28)16-9-10-21-22(11-16)32-14-31-21/h5-11,15,24,27H,12-14H2,1-4H3
• InChIKey: BYIRBTICBVTIIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(2H-1,3-benzodioxol-5-yl)-14,14-dimethyl-9-(2-methylpropanoyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one
• IUPAC传统名: 10-(2H-1,3-benzodioxol-5-yl)-14,14-dimethyl-9-(2-methylpropanoyl)-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one

登记号

• PubChem SID: 164241790
• PubChem CID: 3128948

理论计算性质

• Acid pKa: 12.664281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.867268
• LogD (pH = 7.4): 2.867268
• Log P: 4.06676
• 摩尔折射率: 123.5017 cm^3
• 极化性: 47.028107 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds