N-(4-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]methyl}phenyl)butanamide

• ChemBase编号: 850704
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N(CC(C1)NC(=O)Cc1ccc(NC(=O)CCC)cc1)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NC1CC(=O)N(C1)CCC
• InChI: InChI=1S/C19H27N3O3/c1-3-5-17(23)20-15-8-6-14(7-9-15)11-18(24)21-16-12-19(25)22(13-16)10-4-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: NUIMAGQFIAYFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]methyl}phenyl)butanamide
• IUPAC传统名: N-(4-{[(5-oxo-1-propylpyrrolidin-3-yl)carbamoyl]methyl}phenyl)butanamide
• 别名: N-(4-{2-oxo-2-[(5-oxo-1-propylpyrrolidin-3-yl)amino]ethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.156813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5335205
• LogD (pH = 7.4): 1.5335205
• Log P: 1.5335205
• 摩尔折射率: 97.5488 cm^3
• 极化性: 37.159557 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.92
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 8