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

• ChemBase编号: 599676
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C1CCOCC1)C
• Canonical SMILES: CN(C1CCOCC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-23(14-5-7-24-8-6-14)11-16-21-15(22-25-16)10-12-3-2-4-13(9-12)17(18,19)20/h2-4,9,14H,5-8,10-11H2,1H3
• InChIKey: LNCGOEJUAKZDAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.123119
• LogD (pH = 7.4): 2.7109563
• Log P: 3.002674
• 摩尔折射率: 88.3393 cm^3
• 极化性: 32.314186 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.72
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5