N-[4-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}methyl)phenyl]butanamide

• ChemBase编号: 844990
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(=O)N(CCNC(=O)Cc2ccc(NC(=O)CCC)cc2)CCN1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H24N4O3/c1-2-3-15(22)20-14-6-4-13(5-7-14)12-16(23)18-8-10-21-11-9-19-17(21)24/h4-7H,2-3,8-12H2,1H3,(H,18,23)(H,19,24)(H,20,22)
• InChIKey: POFOBLSCGMRTCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.654826
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.37468687
• LogD (pH = 7.4): 0.37468666
• Log P: 0.3746869
• 摩尔折射率: 92.0701 cm^3
• 极化性: 34.633938 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 0.4
• LOG S: -1.96
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8