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

• ChemBase编号: 563649
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: N1(C(=O)NCC1=O)CC(=O)Nc1cc(c(NC(=O)C(C)(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H22N4O5/c1-17(2,3)15(24)20-11-6-5-10(7-12(11)26-4)19-13(22)9-21-14(23)8-18-16(21)25/h5-7H,8-9H2,1-4H3,(H,18,25)(H,19,22)(H,20,24)
• InChIKey: BFFCZLXEDJHHBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.328195
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5653157
• LogD (pH = 7.4): 0.56526583
• Log P: 0.5653163
• 摩尔折射率: 95.3333 cm^3
• 极化性: 35.460373 Å^3
• 极化表面积: 116.84 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: 5
• 质子供体: 3
• Log P: -1.34
• LOG S: -2.01
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 6