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

• ChemBase编号: 840836
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1nnc(o1)C
• InChI: InChI=1S/C17H17F3N4O2/c1-10-14(8-24(3)9-15-23-22-11(2)26-15)21-16(25-10)12-4-6-13(7-5-12)17(18,19)20/h4-7H,8-9H2,1-3H3
• InChIKey: LDRFMHKYLUFZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• IUPAC传统名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amine
• 别名: N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-({5-methyl-2-[4-(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): 1.693314
• LogD (pH = 7.4): 1.9381162
• Log P: 1.9423299
• 摩尔折射率: 100.3188 cm^3
• 极化性: 33.010597 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: 1.22
• LOG S: -3.77
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5