N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 559867
• 分子式: C18H16F2N2O3
• 平均质量: 346.3280464
• 单一同位素质量: 346.11289882
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C18H16F2N2O3/c1-25-14-7-6-10(16(19)17(14)20)9-21-15(23)8-13-11-4-2-3-5-12(11)18(24)22-13/h2-7,13H,8-9H2,1H3,(H,21,23)(H,22,24)
• InChIKey: JZAUDNBEYBGCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.626582
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8424916
• LogD (pH = 7.4): 1.8424915
• Log P: 1.8424917
• 摩尔折射率: 87.2694 cm^3
• 极化性: 32.55852 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.4
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5