N-{2-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-4-methylphenyl}pentanamide

• ChemBase编号: 364571
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)Nc1c(NC(=O)CCCC)ccc(c1)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)CN1C(=O)NCC1=O)C
• InChI: InChI=1S/C17H22N4O4/c1-3-4-5-14(22)19-12-7-6-11(2)8-13(12)20-15(23)10-21-16(24)9-18-17(21)25/h6-8H,3-5,9-10H2,1-2H3,(H,18,25)(H,19,22)(H,20,23)
• InChIKey: HTOXKVCREWNCKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-4-methylphenyl}pentanamide
• IUPAC传统名: N-{2-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-4-methylphenyl}pentanamide
• 别名: N-(2-{[(2,5-dioxoimidazolidin-1-yl)acetyl]amino}-4-methylphenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 11.55404
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0265454
• LogD (pH = 7.4): 1.0265157
• Log P: 1.0265458
• 摩尔折射率: 94.0378 cm^3
• 极化性: 34.66617 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.84
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 7