N-(4-{4-[4-ethyl-1-(2-methylprop-2-en-1-yl)-2,5-dioxoimidazolidin-4-yl]piperidine-1-carbonyl}phenyl)acetamide

• ChemBase编号: 352340
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(NC(=O)C)cc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H30N4O4/c1-5-23(21(30)27(14-15(2)3)22(31)25-23)18-10-12-26(13-11-18)20(29)17-6-8-19(9-7-17)24-16(4)28/h6-9,18H,2,5,10-14H2,1,3-4H3,(H,24,28)(H,25,31)
• InChIKey: GFFULFULRHPLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[4-ethyl-1-(2-methylprop-2-en-1-yl)-2,5-dioxoimidazolidin-4-yl]piperidine-1-carbonyl}phenyl)acetamide
• IUPAC传统名: N-(4-{4-[4-ethyl-1-(2-methylprop-2-en-1-yl)-2,5-dioxoimidazolidin-4-yl]piperidine-1-carbonyl}phenyl)acetamide
• 别名: N-[4-({4-[4-ethyl-1-(2-methyl-2-propen-1-yl)-2,5-dioxo-4-imidazolidinyl]-1-piperidinyl}carbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.40705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7214966
• LogD (pH = 7.4): 1.7214551
• Log P: 1.7214973
• 摩尔折射率: 118.4439 cm^3
• 极化性: 44.57338 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: 1.44
• LOG S: -5.33
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5