2-{[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-ethyl-1H-imidazole

• ChemBase编号: 400522
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OCC)cccc1)Cc1n(ccn1)CC
• Canonical SMILES: CCOc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1nccn1CC
• InChI: InChI=1S/C25H28N4O/c1-3-28-16-14-26-23(28)17-29-15-13-19-18-9-5-7-11-21(18)27-24(19)25(29)20-10-6-8-12-22(20)30-4-2/h5-12,14,16,25,27H,3-4,13,15,17H2,1-2H3
• InChIKey: XUPCDMYWYYLBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-ethyl-1H-imidazole
• IUPAC传统名: 2-{[1-(2-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-ethylimidazole
• 别名: 1-(2-ethoxyphenyl)-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.269474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.653915
• LogD (pH = 7.4): 4.198339
• Log P: 4.216325
• 摩尔折射率: 120.9086 cm^3
• 极化性: 47.630234 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.4
• LOG S: -5.01
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 3