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

• ChemBase编号: 472114
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(Cc1nonc1C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-10-14(23-26-22-10)8-24(3)9-15-11(2)25-16(21-15)12-5-4-6-13(7-12)17(18,19)20/h4-7H,8-9H2,1-3H3
• InChIKey: CDRDQRFFEMNVDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.277359
• LogD (pH = 7.4): 2.561207
• Log P: 2.5663464
• 摩尔折射率: 100.0654 cm^3
• 极化性: 33.015057 Å^3
• 极化表面积: 68.19 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: 2.89
• LOG S: -3.54
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5