N-methyl-2-[3-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 432445
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)CCC1)CCCNC(=O)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C17H24N4O3/c1-18-15(22)12-13-5-2-6-14(11-13)20-17(24)19-8-4-10-21-9-3-7-16(21)23/h2,5-6,11H,3-4,7-10,12H2,1H3,(H,18,22)(H2,19,20,24)
• InChIKey: YQQKCFQLYHVVTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-methyl-2-[3-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-methyl-2-{3-[({[3-(2-oxopyrrolidin-1-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.512808
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.31193006
• LogD (pH = 7.4): -0.3119303
• Log P: -0.31192997
• 摩尔折射率: 92.5719 cm^3
• 极化性: 34.633114 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.37
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7