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

• ChemBase编号: 851672
• 分子式: C21H19ClFN5O
• 平均质量: 411.8598632
• 单一同位素质量: 411.12621615
• SMILES: c1(nc2c([nH]1)cc(cc2)Cl)C1N(Cc2nc(no2)Cc2c(F)cccc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C21H19ClFN5O/c22-14-7-8-16-17(11-14)25-21(24-16)18-6-3-9-28(18)12-20-26-19(27-29-20)10-13-4-1-2-5-15(13)23/h1-2,4-5,7-8,11,18H,3,6,9-10,12H2,(H,24,25)
• InChIKey: WAFCGMQVXUCKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-[1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-chloro-2-[1-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-chloro-2-(1-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinyl)-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): 4.3278217
• LogD (pH = 7.4): 4.68271
• Log P: 4.6897755
• 摩尔折射率: 109.0477 cm^3
• 极化性: 42.239483 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: 4.14
• LOG S: -5.34
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5