N-(2-methylpropyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 643050
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C1(=O)NC(CC(=O)N(CC(C)C)CC#Cc2ccccc2)c2c1cccc2
• Canonical SMILES: CC(CN(C(=O)CC1NC(=O)c2c1cccc2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C23H24N2O2/c1-17(2)16-25(14-8-11-18-9-4-3-5-10-18)22(26)15-21-19-12-6-7-13-20(19)23(27)24-21/h3-7,9-10,12-13,17,21H,14-16H2,1-2H3,(H,24,27)
• InChIKey: PCBAYAVGDNHTAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-(2-methylpropyl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-isobutyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.237858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6565824
• LogD (pH = 7.4): 3.6565824
• Log P: 3.6565824
• 摩尔折射率: 104.6462 cm^3
• 极化性: 40.541542 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7