N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(furan-2-yl)-2-oxoacetamide

• ChemBase编号: 576718
• 分子式: C17H15FN2O4
• 平均质量: 330.3104032
• 单一同位素质量: 330.10158519
• SMILES: N1(C(=O)CC(NC(=O)C(=O)c2occc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C17H15FN2O4/c18-12-4-1-3-11(7-12)9-20-10-13(8-15(20)21)19-17(23)16(22)14-5-2-6-24-14/h1-7,13H,8-10H2,(H,19,23)
• InChIKey: HOJVMKLMBDTMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.971631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.078289
• LogD (pH = 7.4): 1.0781871
• Log P: 1.0782903
• 摩尔折射率: 82.2953 cm^3
• 极化性: 31.20755 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.82
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5