{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 659530
• 分子式: C18H15ClF3N3O
• 平均质量: 381.7794096
• 单一同位素质量: 381.08557446
• SMILES: n1c(noc1CN(Cc1cc(C(F)(F)F)ccc1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1cccc(c1)C(F)(F)F)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H15ClF3N3O/c1-25(10-12-3-2-4-14(9-12)18(20,21)22)11-16-23-17(24-26-16)13-5-7-15(19)8-6-13/h2-9H,10-11H2,1H3
• InChIKey: BXFBUKCIMCEUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.111267
• LogD (pH = 7.4): 5.321497
• Log P: 5.4156957
• 摩尔折射率: 105.346 cm^3
• 极化性: 35.282692 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.62
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5