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

• ChemBase编号: 406889
• 分子式: C18H16F3N3O
• 平均质量: 347.3343496
• 单一同位素质量: 347.12454681
• SMILES: n1c(noc1CN(Cc1ccccc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O/c1-24(11-13-5-3-2-4-6-13)12-16-22-17(23-25-16)14-7-9-15(10-8-14)18(19,20)21/h2-10H,11-12H2,1H3
• InChIKey: WXTGQQQZEGGFQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3136318
• LogD (pH = 7.4): 4.6976905
• Log P: 4.8515077
• 摩尔折射率: 100.5412 cm^3
• 极化性: 33.34146 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: 4.08
• LOG S: -3.84
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5