1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 515420
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1nc(on1)C1CCCC1
• Canonical SMILES: Cc1cc(cc(=O)n1Cc1noc(n1)C1CCCC1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-9-6-11(15(16,17)18)7-13(22)21(9)8-12-19-14(23-20-12)10-4-2-3-5-10/h6-7,10H,2-5,8H2,1H3
• InChIKey: REJXMVGSRNALHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-4-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-4-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9919262
• LogD (pH = 7.4): 2.9919262
• Log P: 2.9919262
• 摩尔折射率: 79.7569 cm^3
• 极化性: 28.021584 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.11
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 4