3-[(3-fluorophenyl)methyl]-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: 754418
• 分子式: C24H25FN4O
• 平均质量: 404.4799032
• 单一同位素质量: 404.20123966
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)Cc1nc(no1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H25FN4O/c1-15(2)24-23-19(18-8-3-4-9-20(18)26-23)10-11-29(24)14-22-27-21(28-30-22)13-16-6-5-7-17(25)12-16/h3-9,12,15,24,26H,10-11,13-14H2,1-2H3
• InChIKey: RQTSVNYPSGKRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-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: 3-[(3-fluorophenyl)methyl]-5-({1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,2,4-oxadiazole
• 别名: 2-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-isopropyl-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): 4.9879494
• LogD (pH = 7.4): 5.3858614
• Log P: 5.39425
• 摩尔折射率: 116.4071 cm^3
• 极化性: 44.83951 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.34
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4