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

• ChemBase编号: 632932
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: c1(nc(on1)CN(Cc1cc(C(F)(F)F)ccc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O/c1-24(9-11-3-2-4-12(7-11)16(17,18)19)10-14-22-15(23-25-14)13-8-20-5-6-21-13/h2-8H,9-10H2,1H3
• InChIKey: MCWGBQGVVIDQFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4820169
• LogD (pH = 7.4): 2.6800082
• Log P: 2.7710865
• 摩尔折射率: 95.8554 cm^3
• 极化性: 31.685059 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.34
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5