3-chloro-5-fluoro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide

• ChemBase编号: 689091
• 分子式: C18H15ClF2N2O2
• 平均质量: 364.7737064
• 单一同位素质量: 364.07901185
• SMILES: N1(C(=O)CC(NC(=O)c2cc(cc(c2)F)Cl)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H15ClF2N2O2/c19-13-5-12(6-15(21)7-13)18(25)22-16-8-17(24)23(10-16)9-11-2-1-3-14(20)4-11/h1-7,16H,8-10H2,(H,22,25)
• InChIKey: SPVGBPTYONOSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-fluoro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide
• IUPAC传统名: 3-chloro-5-fluoro-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}benzamide
• 别名: 3-chloro-5-fluoro-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.000648
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9051313
• LogD (pH = 7.4): 2.9051313
• Log P: 2.9051316
• 摩尔折射率: 89.9841 cm^3
• 极化性: 33.782326 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.04
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4