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

• ChemBase编号: 830174
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: n1c(onc1CCNC(=O)Cc1cc(C(F)(F)F)ccc1)C1OCCC1
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)12-4-1-3-11(9-12)10-15(24)21-7-6-14-22-16(26-23-14)13-5-2-8-25-13/h1,3-4,9,13H,2,5-8,10H2,(H,21,24)
• InChIKey: SJAVFZVDBCCKPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.513132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6769302
• LogD (pH = 7.4): 2.6769297
• Log P: 2.6769302
• 摩尔折射率: 87.6774 cm^3
• 极化性: 32.19931 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.45
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7