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

• ChemBase编号: 688656
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1cnccc1)C
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C17H17FN4O/c1-22(11-14-5-3-7-19-10-14)12-17-20-16(21-23-17)9-13-4-2-6-15(18)8-13/h2-8,10H,9,11-12H2,1H3
• InChIKey: PFPSGSCSGPUKQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2593627
• LogD (pH = 7.4): 2.833748
• Log P: 2.849165
• 摩尔折射率: 86.5622 cm^3
• 极化性: 32.20045 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: 1.58
• LOG S: -1.96
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6