N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 515724
• 分子式: C19H21FN2O2S
• 平均质量: 360.4456432
• 单一同位素质量: 360.13077714
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCc1sccc1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccc(cc1)F)CCCc1cccs1
• InChI: InChI=1S/C19H21FN2O2S/c20-15-8-6-14(7-9-15)12-22-13-16(11-19(22)24)21-18(23)5-1-3-17-4-2-10-25-17/h2,4,6-10,16H,1,3,5,11-13H2,(H,21,23)
• InChIKey: BIPBJNFXABBCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-(thiophen-2-yl)butanamide
• 别名: N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.808677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.940569
• LogD (pH = 7.4): 2.940569
• Log P: 2.940569
• 摩尔折射率: 95.2602 cm^3
• 极化性: 36.52828 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.28
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7