2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}-6-chloro-1H-1,3-benzodiazole

• ChemBase编号: 355190
• 分子式: C21H20ClN5O
• 平均质量: 393.8694
• 单一同位素质量: 393.13563797
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(Cc2nc(no2)Cc2ccccc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H20ClN5O/c22-15-8-9-16-17(12-15)24-21(23-16)18-7-4-10-27(18)13-20-25-19(26-28-20)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18H,4,7,10-11,13H2,(H,23,24)
• InChIKey: JNDIBGOITUVIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}-6-chloro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl}-5-chloro-3H-1,3-benzodiazole
• 别名: 2-{1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-pyrrolidinyl}-6-chloro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.038758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1592655
• LogD (pH = 7.4): 4.5351186
• Log P: 4.5428047
• 摩尔折射率: 108.8313 cm^3
• 极化性: 42.565777 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.09
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5