5-methyl-2-(2-methylpropanamido)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase编号: 531447
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(NC(=O)C(C)C)ccc(c1)C)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1C(=O)NCCN1CCNC1=O)C)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)15(22)20-14-5-4-12(3)10-13(14)16(23)18-6-8-21-9-7-19-17(21)24/h4-5,10-11H,6-9H2,1-3H3,(H,18,23)(H,19,24)(H,20,22)
• InChIKey: GQRCPLTXNDXCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(2-methylpropanamido)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 5-methyl-2-(2-methylpropanamido)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 2-(isobutyrylamino)-5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 1.28
• LOG S: -2.72
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.6563604
• LogD (pH = 7.4): 1.6563582
• Log P: 1.6563605
• 摩尔折射率: 93.0334 cm^3
• 极化性: 34.351257 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.660742
• 质子受体: 3
• 质子供体: 3