2-(2,5-dioxoimidazolidin-4-yl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}acetamide

• ChemBase编号: 639767
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCC1(CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O3/c18-12-5-3-11(4-6-12)17(7-1-2-8-17)10-19-14(22)9-13-15(23)21-16(24)20-13/h3-6,13H,1-2,7-10H2,(H,19,22)(H2,20,21,23,24)
• InChIKey: KFBVVTBVDFWYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-{[1-(4-fluorophenyl)cyclopentyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.630145
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2176548
• LogD (pH = 7.4): 1.2151668
• Log P: 1.2176867
• 摩尔折射率: 84.1478 cm^3
• 极化性: 32.508087 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.52
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5