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

• ChemBase编号: 489927
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: n1c(noc1CN(CCC1OCCCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)CCC1CCCCO1
• InChI: InChI=1S/C18H22F3N3O2/c1-24(10-9-15-4-2-3-11-25-15)12-16-22-17(23-26-16)13-5-7-14(8-6-13)18(19,20)21/h5-8,15H,2-4,9-12H2,1H3
• InChIKey: OOYVRVJPCHQPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(oxan-2-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl[2-(oxan-2-yl)ethyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-2-(tetrahydro-2H-pyran-2-yl)-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8897477
• LogD (pH = 7.4): 3.551487
• Log P: 3.9356792
• 摩尔折射率: 103.6497 cm^3
• 极化性: 34.84139 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.81
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6