N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide

• ChemBase编号: 834022
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(nc[nH]1)c1ccccc1)C(=O)NC1CC(=O)N(C1)CCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCc1ccccc1)NC(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-19-13-18(14-26(19)12-11-16-7-3-1-4-8-16)25-22(28)21-20(23-15-24-21)17-9-5-2-6-10-17/h1-10,15,18H,11-14H2,(H,23,24)(H,25,28)
• InChIKey: RHBRSRZWDOFGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-5-phenyl-3H-imidazole-4-carboxamide
• 别名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-4-phenyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.166739
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1149302
• LogD (pH = 7.4): 2.1379719
• Log P: 2.138951
• 摩尔折射率: 107.098 cm^3
• 极化性: 42.063675 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.7
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6