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

• ChemBase编号: 358003
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)Nc2cc(c(NC(=O)CCCC)cc2)C)ccc1C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1C)NC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C23H28N4O3/c1-4-5-6-21(28)26-19-10-9-18(13-16(19)3)25-22(29)17-8-7-15(2)20(14-17)27-12-11-24-23(27)30/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,24,30)(H,25,29)(H,26,28)
• InChIKey: XUZFFRUTJWKJPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.909354
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.739739
• LogD (pH = 7.4): 3.739739
• Log P: 3.739739
• 摩尔折射率: 119.9491 cm^3
• 极化性: 43.9999 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: 2.49
• LOG S: -4.3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7