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

• ChemBase编号: 356563
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C19H17F3N2O3/c20-19(21,22)27-16-8-4-1-5-12(16)9-10-23-17(25)11-15-13-6-2-3-7-14(13)18(26)24-15/h1-8,15H,9-11H2,(H,23,25)(H,24,26)
• InChIKey: YBUKCHOUICATHN-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-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.695029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.434532
• LogD (pH = 7.4): 3.4345317
• Log P: 3.434532
• 摩尔折射率: 88.1987 cm^3
• 极化性: 34.271915 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.83
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7