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

• ChemBase编号: 527778
• 分子式: C21H17F3N4O2
• 平均质量: 414.3804896
• 单一同位素质量: 414.13036046
• SMILES: n1c(noc1CN(Cc1cc(no1)c1ccccc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccccc1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N4O2/c1-28(12-17-11-18(26-29-17)14-5-3-2-4-6-14)13-19-25-20(27-30-19)15-7-9-16(10-8-15)21(22,23)24/h2-11H,12-13H2,1H3
• InChIKey: QQPZOZJCKVVERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-methyl-1-(3-phenyl-5-isoxazolyl)-N-({3-[4-(trifluoromethyl)phenyl]-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): 4.354106
• LogD (pH = 7.4): 5.199741
• Log P: 5.23441
• 摩尔折射率: 116.6249 cm^3
• 极化性: 40.262344 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.99
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6