2-(2-ethyl-1H-imidazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 345625
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)CC(NC(=O)Cn2c(ncc2)CC)C1)CCc1ccc(F)cc1
• Canonical SMILES: CCc1nccn1CC(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O2/c1-2-17-21-8-10-23(17)13-18(25)22-16-11-19(26)24(12-16)9-7-14-3-5-15(20)6-4-14/h3-6,8,10,16H,2,7,9,11-13H2,1H3,(H,22,25)
• InChIKey: XXRMVJHNDLSOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.842588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21379603
• LogD (pH = 7.4): 1.0209757
• Log P: 1.1962532
• 摩尔折射率: 95.4654 cm^3
• 极化性: 36.46095 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.44
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7