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

• ChemBase编号: 601104
• 分子式: C20H18F3N5O2
• 平均质量: 417.3844296
• 单一同位素质量: 417.1412595
• SMILES: n1c(noc1c1cnc(N2CC(NC(=O)C)CC2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N5O2/c1-12(29)25-16-7-8-28(11-16)17-6-5-14(10-24-17)19-26-18(27-30-19)13-3-2-4-15(9-13)20(21,22)23/h2-6,9-10,16H,7-8,11H2,1H3,(H,25,29)
• InChIKey: QTBASGPLWTXDLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6309614
• LogD (pH = 7.4): 3.7111235
• Log P: 3.7122526
• 摩尔折射率: 125.7059 cm^3
• 极化性: 38.84735 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.85
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5