N-{2-[3-(2,5-dioxoimidazolidin-4-yl)propanamido]-5-methoxyphenyl}-2-methylpropanamide

• ChemBase编号: 454616
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: N1C(=O)NC(C1=O)CCC(=O)Nc1c(NC(=O)C(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H22N4O5/c1-9(2)15(23)19-13-8-10(26-3)4-5-11(13)18-14(22)7-6-12-16(24)21-17(25)20-12/h4-5,8-9,12H,6-7H2,1-3H3,(H,18,22)(H,19,23)(H2,20,21,24,25)
• InChIKey: IDDKGQAXOGBAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2,5-dioxoimidazolidin-4-yl)propanamido]-5-methoxyphenyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[3-(2,5-dioxoimidazolidin-4-yl)propanamido]-5-methoxyphenyl}-2-methylpropanamide
• 别名: N-(2-{[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]amino}-5-methoxyphenyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 9.630316
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.5232244
• LogD (pH = 7.4): 0.52073747
• Log P: 0.5232562
• 摩尔折射率: 95.1353 cm^3
• 极化性: 35.460068 Å^3
• 极化表面积: 125.63 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: 5
• 质子供体: 4
• Log P: -0.94
• LOG S: -2.35
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 7