1-(4-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 514102
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: C1(CC1)(C(=O)NCCN1C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)F)NCCN1CCNC1=O
• InChI: InChI=1S/C15H18FN3O2/c16-12-3-1-11(2-4-12)15(5-6-15)13(20)17-7-9-19-10-8-18-14(19)21/h1-4H,5-10H2,(H,17,20)(H,18,21)
• InChIKey: OXQHDWQIJSDMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.688637
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7698486
• LogD (pH = 7.4): 0.7698484
• Log P: 0.76984864
• 摩尔折射率: 75.4689 cm^3
• 极化性: 28.721859 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.89
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5