N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-3-(thiophen-3-yl)propanamide

• ChemBase编号: 705268
• 分子式: C18H19FN2O2S
• 平均质量: 346.4190632
• 单一同位素质量: 346.11512708
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1cscc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccc(cc1)F)CCc1cscc1
• InChI: InChI=1S/C18H19FN2O2S/c19-15-4-1-13(2-5-15)10-21-11-16(9-18(21)23)20-17(22)6-3-14-7-8-24-12-14/h1-2,4-5,7-8,12,16H,3,6,9-11H2,(H,20,22)
• InChIKey: QQKNLMUTYUYERT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.74712
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.363561
• LogD (pH = 7.4): 2.363561
• Log P: 2.363561
• 摩尔折射率: 90.7211 cm^3
• 极化性: 34.6946 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6