N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 677735
• 分子式: C18H15F3N4O2
• 平均质量: 376.3325096
• 单一同位素质量: 376.1147104
• SMILES: n1c(noc1CN(C(=O)Cc1cc(C(F)(F)F)ccc1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N4O2/c1-25(11-15-23-17(24-27-15)14-7-2-3-8-22-14)16(26)10-12-5-4-6-13(9-12)18(19,20)21/h2-9H,10-11H2,1H3
• InChIKey: SMJHUWPRSOIAJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3982067
• LogD (pH = 7.4): 3.3982067
• Log P: 3.3982067
• 摩尔折射率: 102.3928 cm^3
• 极化性: 34.11696 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.95
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6