3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 383442
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: n1c(noc1CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(F)cc1)c1ccccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1ccccc1)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H23FN4O3/c24-18-8-6-16(7-9-18)14-23(13-11-20(30)27-23)12-10-19(29)25-15-21-26-22(28-31-21)17-4-2-1-3-5-17/h1-9H,10-15H2,(H,25,29)(H,27,30)
• InChIKey: XOJRKXOOXCKMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.35831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9517946
• LogD (pH = 7.4): 2.9517903
• Log P: 2.9517949
• 摩尔折射率: 123.6264 cm^3
• 极化性: 43.255802 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.48
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8