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

• ChemBase编号: 448740
• 分子式: C14H16F3N3O
• 平均质量: 299.2915496
• 单一同位素质量: 299.12454681
• SMILES: c1(oc(nn1)CCC)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CCCc1nnc(o1)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H16F3N3O/c1-3-5-12-18-19-13(21-12)20(2)9-10-6-4-7-11(8-10)14(15,16)17/h4,6-8H,3,5,9H2,1-2H3
• InChIKey: QNULUFRBVFFUCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6174698
• LogD (pH = 7.4): 3.6174703
• Log P: 3.6174703
• 摩尔折射率: 75.1404 cm^3
• 极化性: 26.458832 Å^3
• 极化表面积: 42.16 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: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.92
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6