N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 365778
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H15FN4O3/c16-10-3-1-2-9(4-10)7-20-8-11(5-13(20)21)18-14(22)12-6-17-15(23)19-12/h1-4,6,11H,5,7-8H2,(H,18,22)(H2,17,19,23)
• InChIKey: BVWHWXAQLHNQQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.129667
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.21278699
• LogD (pH = 7.4): -0.22010322
• Log P: -0.21269248
• 摩尔折射率: 79.2986 cm^3
• 极化性: 29.770657 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.12
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4