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

• ChemBase编号: 503215
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(OC)cccc1)Cc1nc(c[nH]1)C
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C23H24N4O/c1-15-13-24-21(25-15)14-27-12-11-17-16-7-3-5-9-19(16)26-22(17)23(27)18-8-4-6-10-20(18)28-2/h3-10,13,23,26H,11-12,14H2,1-2H3,(H,24,25)
• InChIKey: KIXIMDHWLFSQGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007429
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.757466
• LogD (pH = 7.4): 3.3899922
• Log P: 3.4104028
• 摩尔折射率: 111.1062 cm^3
• 极化性: 43.942947 Å^3
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.72
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 3