2-hydroxy-5-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide

• ChemBase编号: 611162
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NC1CC(=O)N(C1)CCCc1ccccc1)O
• InChI: InChI=1S/C21H24N2O3/c1-15-9-10-19(24)18(12-15)21(26)22-17-13-20(25)23(14-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17,24H,5,8,11,13-14H2,1H3,(H,22,26)
• InChIKey: WVLRAVUQENGRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
• IUPAC传统名: 2-hydroxy-5-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide
• 别名: 2-hydroxy-5-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.5446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6083798
• LogD (pH = 7.4): 3.5789142
• Log P: 3.608769
• 摩尔折射率: 101.1246 cm^3
• 极化性: 38.494076 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.19
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6