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

• ChemBase编号: 839712
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C1(=O)NC(CC(=O)N(Cc2ccc(cc2)C)CCOC)c2c1cccc2
• Canonical SMILES: COCCN(C(=O)CC1NC(=O)c2c1cccc2)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-7-9-16(10-8-15)14-23(11-12-26-2)20(24)13-19-17-5-3-4-6-18(17)21(25)22-19/h3-10,19H,11-14H2,1-2H3,(H,22,25)
• InChIKey: KAMQYBBTDDMERP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.404881
• LogD (pH = 7.4): 2.404881
• Log P: 2.404881
• 摩尔折射率: 101.3548 cm^3
• 极化性: 38.573025 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.98
• LOG S: -4.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7