2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 501596
• 分子式: C18H15F3N2O3
• 平均质量: 364.3185096
• 单一同位素质量: 364.10347701
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H15F3N2O3/c19-18(20,21)26-12-5-3-4-11(8-12)10-22-16(24)9-15-13-6-1-2-7-14(13)17(25)23-15/h1-8,15H,9-10H2,(H,22,24)(H,23,25)
• InChIKey: NEMXDGXYHQBKDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[3-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.497388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1458707
• LogD (pH = 7.4): 3.1458704
• Log P: 3.1458707
• 摩尔折射率: 83.4437 cm^3
• 极化性: 32.455326 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.4
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6