2-[2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamido]-N-[(3-methylphenyl)methyl]benzamide

• ChemBase编号: 638335
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)Nc1c(C(=O)NCc2cc(ccc2)C)cccc1)C)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ccccc1NC(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C22H24N4O4/c1-14-7-6-8-15(11-14)13-23-20(28)16-9-4-5-10-17(16)24-19(27)12-18-21(29)26(3)22(30)25(18)2/h4-11,18H,12-13H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: CZXIUOLVXFOZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamido]-N-[(3-methylphenyl)methyl]benzamide
• IUPAC传统名: 2-[2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamido]-N-[(3-methylphenyl)methyl]benzamide
• 别名: 2-{[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetyl]amino}-N-(3-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.542619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3205967
• LogD (pH = 7.4): 2.3205938
• Log P: 2.3205967
• 摩尔折射率: 113.275 cm^3
• 极化性: 42.16861 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.18
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6