3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}propanamide

• ChemBase编号: 702220
• 分子式: C15H17FN4O4
• 平均质量: 336.3182832
• 单一同位素质量: 336.12338326
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4O4/c16-10-3-1-9(2-4-10)13(22)18-8-7-17-12(21)6-5-11-14(23)20-15(24)19-11/h1-4,11H,5-8H2,(H,17,21)(H,18,22)(H2,19,20,23,24)
• InChIKey: QTQWHCNPJHLQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[(4-fluorophenyl)formamido]ethyl}propanamide
• 别名: N-(2-{[3-(2,5-dioxo-4-imidazolidinyl)propanoyl]amino}ethyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 9.636231
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.7991659
• LogD (pH = 7.4): -0.8016192
• Log P: -0.7991343
• 摩尔折射率: 81.3298 cm^3
• 极化性: 30.67908 Å^3
• 极化表面积: 116.4 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: 4
• 质子供体: 4
• Log P: -0.73
• LOG S: -2.34
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 7