N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 649574
• 分子式: C18H14F4N2O2
• 平均质量: 366.3095728
• 单一同位素质量: 366.09914058
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C18H14F4N2O2/c19-14-6-5-11(18(20,21)22)7-10(14)9-23-16(25)8-15-12-3-1-2-4-13(12)17(26)24-15/h1-7,15H,8-9H2,(H,23,25)(H,24,26)
• InChIKey: UJGARLCBTLAKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.028732
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7353096
• LogD (pH = 7.4): 2.7353086
• Log P: 2.7353096
• 摩尔折射率: 86.5635 cm^3
• 极化性: 31.505922 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.24
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5