N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 833425
• 分子式: C15H15F2N3O3
• 平均质量: 323.2947064
• 单一同位素质量: 323.1081478
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)CCC2C(=O)NC(=O)N2)CC1
• Canonical SMILES: O=C(NC1(CC1)c1cc(F)ccc1F)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C15H15F2N3O3/c16-8-1-2-10(17)9(7-8)15(5-6-15)20-12(21)4-3-11-13(22)19-14(23)18-11/h1-2,7,11H,3-6H2,(H,20,21)(H2,18,19,22,23)
• InChIKey: ZLDYJSOTPPWBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.368829
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5812786
• LogD (pH = 7.4): 0.5767494
• Log P: 0.58133674
• 摩尔折射率: 75.1955 cm^3
• 极化性: 28.654066 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: 0.57
• LOG S: -2.04
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 5