1-(pyrrolidin-1-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 509788
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)13-5-3-4-12(10-13)11-15-22-21-14(25-15)6-7-16(24)23-8-1-2-9-23/h3-5,10H,1-2,6-9,11H2
• InChIKey: JQBSCQUXQQGCDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrrolidin-1-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-(pyrrolidin-1-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.784073
• LogD (pH = 7.4): 1.784073
• Log P: 1.784073
• 摩尔折射率: 86.6105 cm^3
• 极化性: 31.35946 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.54
• LOG S: -4.46
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5