({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(4-fluorophenyl)methyl]methylamine

• ChemBase编号: 343776
• 分子式: C18H17ClFN3O
• 平均质量: 345.7984832
• 单一同位素质量: 345.10441808
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H17ClFN3O/c1-23(11-13-6-8-15(20)9-7-13)12-18-21-17(22-24-18)10-14-4-2-3-5-16(14)19/h2-9H,10-12H2,1H3
• InChIKey: NXBRNZLAXJZENY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(4-fluorophenyl)methyl]methylamine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[(4-fluorophenyl)methyl]methylamine
• 别名: 1-[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluorobenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.829871
• LogD (pH = 7.4): 4.617676
• Log P: 4.6471205
• 摩尔折射率: 93.5239 cm^3
• 极化性: 34.97663 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.37
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6