4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide

• ChemBase编号: 710084
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)CC(NC(=O)c2ccc(cc2)CCC(O)(C)C)C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H28N2O3/c1-16-5-4-6-20(13-16)25-15-19(14-21(25)26)24-22(27)18-9-7-17(8-10-18)11-12-23(2,3)28/h4-10,13,19,28H,11-12,14-15H2,1-3H3,(H,24,27)
• InChIKey: YNPWTFFFEJINNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.27
• 极化表面积: 69.64 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.019567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1256213
• LogD (pH = 7.4): 3.1256216
• Log P: 3.1256216
• 摩尔折射率: 110.1816 cm^3
• 极化性: 42.100246 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6