methyl[1-(pyrazin-2-yl)propan-2-yl]{[4-(trifluoromethoxy)phenyl]methyl}amine

• ChemBase编号: 746516
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: C(Oc1ccc(CN(C(Cc2nccnc2)C)C)cc1)(F)(F)F
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-12(9-14-10-20-7-8-21-14)22(2)11-13-3-5-15(6-4-13)23-16(17,18)19/h3-8,10,12H,9,11H2,1-2H3
• InChIKey: MDOVRMMNLOLCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrazin-2-yl)propan-2-yl]{[4-(trifluoromethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl[1-(pyrazin-2-yl)propan-2-yl]{[4-(trifluoromethoxy)phenyl]methyl}amine
• 别名: N-methyl-1-pyrazin-2-yl-N-[4-(trifluoromethoxy)benzyl]propan-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.225096
• LogD (pH = 7.4): 1.8642343
• Log P: 3.3699422
• 摩尔折射率: 76.5658 cm^3
• 极化性: 30.521164 Å^3
• 极化表面积: 38.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.02
• 极化表面积: 38.25 Å^2