3-(2-methylphenyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)propanamide

• ChemBase编号: 381135
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C1(=O)N(CC(C1)NC(=O)CCc1c(C)cccc1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)CCc1ccccc1C
• InChI: InChI=1S/C17H24N2O2/c1-3-10-19-12-15(11-17(19)21)18-16(20)9-8-14-7-5-4-6-13(14)2/h4-7,15H,3,8-12H2,1-2H3,(H,18,20)
• InChIKey: KGJLCZHBGPJRNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)propanamide
• IUPAC传统名: 3-(2-methylphenyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)propanamide
• 别名: 3-(2-methylphenyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.854801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1086955
• LogD (pH = 7.4): 2.1086957
• Log P: 2.1086957
• 摩尔折射率: 83.1001 cm^3
• 极化性: 32.193974 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.86
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6