3-benzyl-5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 336081
• 分子式: C21H19ClN4O
• 平均质量: 378.85476
• 单一同位素质量: 378.12473893
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1nc(no1)Cc1ccccc1
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H19ClN4O/c22-17-8-4-7-15-16-12-26(10-9-18(16)23-21(15)17)13-20-24-19(25-27-20)11-14-5-2-1-3-6-14/h1-8,23H,9-13H2
• InChIKey: GURSRKLVXZTKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-benzyl-5-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1,2,4-oxadiazole
• 别名: 2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-6-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.822161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2423797
• LogD (pH = 7.4): 4.3244653
• Log P: 4.325619
• 摩尔折射率: 107.6915 cm^3
• 极化性: 41.546772 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.89
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4