3-phenyl-5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 492121
• 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(C2C(C)C)Cc1nc(no1)c1ccccc1
• Canonical SMILES: CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C23H24N4O/c1-15(2)22-21-18(17-10-6-7-11-19(17)24-21)12-13-27(22)14-20-25-23(26-28-20)16-8-4-3-5-9-16/h3-11,15,22,24H,12-14H2,1-2H3
• InChIKey: LLWRWXDNAYRWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-({1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-3-phenyl-1,2,4-oxadiazole
• 别名: 1-isopropyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.36912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5206532
• LogD (pH = 7.4): 5.258964
• Log P: 5.2845016
• 摩尔折射率: 122.2555 cm^3
• 极化性: 44.175304 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.92
• LOG S: -4.79
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3