2-{9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 176699
• 分子式: C23H18N2O2
• 平均质量: 354.40122
• 单一同位素质量: 354.13682783
• SMILES: c12c(NC(c3c(C1)cccc3)CN1C(=O)c3c(C1=O)cccc3)cccc2
• Canonical SMILES: O=C1N(CC2Nc3ccccc3Cc3c2cccc3)C(=O)c2c1cccc2
• InChI: InChI=1S/C23H18N2O2/c26-22-18-10-4-5-11-19(18)23(27)25(22)14-21-17-9-3-1-7-15(17)13-16-8-2-6-12-20(16)24-21/h1-12,21,24H,13-14H2
• InChIKey: XXHUCKUXFLTXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione; 2-{9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-ylmethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-{9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-ylmethyl}isoindole-1,3-dione; 2-{9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-10-ylmethyl}isoindole-1,3-dione
• 别名: 2-[(6,11-Dihydro-5H-dibenz[b,e]azepin-6-yl)methyl]-1H-isoindole-1,3(2H)-dione; 6-(Phthalimidomethyl)-5,6-dihydromorphanthridine; 6-(Phthalimidomethyl)-6,11-dihydro-5h-dibenz[b,e]azepine; 2-((6,11-Dihydro-5H-dibenzo[b,e]azepin-6-yl)methyl)isoindoline-1,3-dione

登记号

• CAS号: 143878-20-0
• PubChem SID: 164232609
• PubChem CID: 9946627

理论计算性质

• Acid pKa: 18.476347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.093392
• LogD (pH = 7.4): 4.094374
• Log P: 4.0943866
• 摩尔折射率: 106.4563 cm^3
• 极化性: 39.169434 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White Solid

产品相关信息

• 纯度: 95+%