N-[(4-fluorophenyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 379389
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1C(Cc2occc2)(CCC(=O)NCc2ccc(F)cc2)CCC1=O
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C19H21FN2O3/c20-15-5-3-14(4-6-15)13-21-17(23)7-9-19(10-8-18(24)22-19)12-16-2-1-11-25-16/h1-6,11H,7-10,12-13H2,(H,21,23)(H,22,24)
• InChIKey: KAVSRJBHZURNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.637768
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5361716
• LogD (pH = 7.4): 1.5361716
• Log P: 1.5361718
• 摩尔折射率: 90.7735 cm^3
• 极化性: 34.749146 Å^3
• 极化表面积: 71.34 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: 2
• Log P: 1.93
• LOG S: -2.29
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 7