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

• ChemBase编号: 592988
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C(c1nocc1)C)C
• Canonical SMILES: CN(C(c1nocc1)C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-11(14-6-7-25-22-14)24(2)10-16-21-15(23-26-16)9-12-4-3-5-13(8-12)17(18,19)20/h3-8,11H,9-10H2,1-2H3
• InChIKey: DISIARDJJNHCPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(1,2-oxazol-3-yl)ethyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[1-(1,2-oxazol-3-yl)ethyl][(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-(3-isoxazolyl)-N-methyl-N-({3-[3-(trifluoromethyl)benzyl]-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): 3.830492
• LogD (pH = 7.4): 3.9591846
• Log P: 3.9610987
• 摩尔折射率: 89.8901 cm^3
• 极化性: 32.45766 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.03
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6