({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 653574
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C21H19FN4O/c1-26(13-16-7-4-10-19-17(16)8-5-11-23-19)14-21-24-20(25-27-21)12-15-6-2-3-9-18(15)22/h2-11H,12-14H2,1H3
• InChIKey: DLIBLGUAUHCCQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(quinolin-5-ylmethyl)amine
• 别名: 1-[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8400414
• LogD (pH = 7.4): 4.1224794
• Log P: 4.2371483
• 摩尔折射率: 102.6404 cm^3
• 极化性: 39.692688 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.29
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6