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

• ChemBase编号: 452957
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CC1CCCCO1
• InChI: InChI=1S/C18H22F3N3O2/c1-24(11-15-7-2-3-8-25-15)12-17-22-16(23-26-17)10-13-5-4-6-14(9-13)18(19,20)21/h4-6,9,15H,2-3,7-8,10-12H2,1H3
• InChIKey: YCSGAUSPLCXJPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8168793
• LogD (pH = 7.4): 3.7777224
• Log P: 3.8254015
• 摩尔折射率: 92.7195 cm^3
• 极化性: 34.130116 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: 3.16
• LOG S: -3.46
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6