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

• ChemBase编号: 358679
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2nc(no2)Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C22H22FN5O/c1-14-8-9-17-18(11-14)25-22(24-17)19-7-4-10-28(19)13-21-26-20(27-29-21)12-15-5-2-3-6-16(15)23/h2-3,5-6,8-9,11,19H,4,7,10,12-13H2,1H3,(H,24,25)
• InChIKey: OVJAGIPRPWQYQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1611633
• LogD (pH = 7.4): 4.6152205
• Log P: 4.6253943
• 摩尔折射率: 109.2841 cm^3
• 极化性: 42.113968 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: 3.62
• LOG S: -5.16
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5