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

• ChemBase编号: 336900
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1C(Cc2occc2)(CCC(=O)NCc2cc(F)ccc2)CCC1=O
• Canonical SMILES: O=C(NCc1cccc(c1)F)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C19H21FN2O3/c20-15-4-1-3-14(11-15)13-21-17(23)6-8-19(9-7-18(24)22-19)12-16-5-2-10-25-16/h1-5,10-11H,6-9,12-13H2,(H,21,23)(H,22,24)
• InChIKey: CEBUKVKKLUEGAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416176
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5361716
• LogD (pH = 7.4): 1.5361713
• Log P: 1.5361718
• 摩尔折射率: 90.7735 cm^3
• 极化性: 34.74913 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