4-(2,4-dioxoimidazolidin-1-yl)-N-(3-methyl-4-pentanamidophenyl)benzamide

• ChemBase编号: 613167
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)Nc2cc(c(NC(=O)CCCC)cc2)C)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C22H24N4O4/c1-3-4-5-19(27)24-18-11-8-16(12-14(18)2)23-21(29)15-6-9-17(10-7-15)26-13-20(28)25-22(26)30/h6-12H,3-5,13H2,1-2H3,(H,23,29)(H,24,27)(H,25,28,30)
• InChIKey: XUVZZKVQYLSIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(3-methyl-4-pentanamidophenyl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(3-methyl-4-pentanamidophenyl)benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[3-methyl-4-(pentanoylamino)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064475
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8639867
• LogD (pH = 7.4): 2.8549075
• Log P: 2.8641038
• 摩尔折射率: 114.987 cm^3
• 极化性: 42.33162 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: 1.8
• LOG S: -3.71
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 7