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

• ChemBase编号: 859046
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C(F)(F)F)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H18F3N3O2/c1-25(11-14-7-9-15(10-8-14)19(20,21)22)12-18-23-17(24-27-18)13-26-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
• InChIKey: PHKCWTAIFOMJKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6529305
• LogD (pH = 7.4): 4.464782
• Log P: 4.4963074
• 摩尔折射率: 95.7166 cm^3
• 极化性: 35.249878 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.63
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7