1H-imidazole ethyl 8-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H,6H-imidazo[4,5-e]indole-7-carboxylate

• ChemBase编号: 185256
• 分子式: C25H22N6O4
• 平均质量: 470.47998
• 单一同位素质量: 470.17025321
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCc1c([nH]c2c1c1[nH]cnc1cc2)C(=O)OCC.n1c[nH]cc1
• Canonical SMILES: c1ncc[nH]1.CCOC(=O)c1[nH]c2c(c1CCN1C(=O)c3c(C1=O)cccc3)c1[nH]cnc1cc2
• InChI: InChI=1S/C22H18N4O4.C3H4N2/c1-2-30-22(29)18-14(17-15(25-18)7-8-16-19(17)24-11-23-16)9-10-26-20(27)12-5-3-4-6-13(12)21(26)28;1-2-5-3-4-1/h3-8,11,25H,2,9-10H2,1H3,(H,23,24);1-3H,(H,4,5)
• InChIKey: IKYZIPTUMJLQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-imidazole ethyl 8-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1H,6H-imidazo[4,5-e]indole-7-carboxylate
• IUPAC传统名: Him ethyl 8-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H,6H-imidazo[4,5-e]indole-7-carboxylate

登记号

• PubChem SID: 164241166
• PubChem CID: 52993425

理论计算性质

• Acid pKa: 10.456342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2971613
• LogD (pH = 7.4): 2.58908
• Log P: 2.5955396
• 摩尔折射率: 110.2275 cm^3
• 极化性: 43.19535 Å^3
• 极化表面积: 108.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Imidazole
• 简要说明: Tautomers
• 分类: Rare Derivatives of Natural Compounds