N-{4-[4-(2-oxopyrrolidin-1-yl)butanamido]phenyl}pentanamide

• ChemBase编号: 658382
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC1)CCCC(=O)Nc1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C19H27N3O3/c1-2-3-6-17(23)20-15-9-11-16(12-10-15)21-18(24)7-4-13-22-14-5-8-19(22)25/h9-12H,2-8,13-14H2,1H3,(H,20,23)(H,21,24)
• InChIKey: HSICMCAHNCLGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[4-(2-oxopyrrolidin-1-yl)butanamido]phenyl}pentanamide
• IUPAC传统名: N-{4-[4-(2-oxopyrrolidin-1-yl)butanamido]phenyl}pentanamide
• 别名: N-(4-{[4-(2-oxopyrrolidin-1-yl)butanoyl]amino}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 14.036875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9094094
• LogD (pH = 7.4): 1.9094094
• Log P: 1.9094094
• 摩尔折射率: 99.6628 cm^3
• 极化性: 37.149876 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 9