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

• ChemBase编号: 384288
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)CC(NC(=O)c2cc(c(cc2)O)C)C1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)NC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C19H20N2O3/c1-12-4-3-5-16(8-12)21-11-15(10-18(21)23)20-19(24)14-6-7-17(22)13(2)9-14/h3-9,15,22H,10-11H2,1-2H3,(H,20,24)
• InChIKey: KFTOAMAAUNXPMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.841105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6722488
• LogD (pH = 7.4): 2.6570907
• Log P: 2.6724458
• 摩尔折射率: 91.9748 cm^3
• 极化性: 34.724274 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.06
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3