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

• ChemBase编号: 403917
• 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)CCc1cscc1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccc(cc1)F)CCc1cscc1
• InChI: InChI=1S/C19H21FN2O2S/c20-16-4-1-14(2-5-16)7-9-22-12-17(11-19(22)24)21-18(23)6-3-15-8-10-25-13-15/h1-2,4-5,8,10,13,17H,3,6-7,9,11-12H2,(H,21,23)
• InChIKey: SDYPSRIOHSJZTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6522222
• LogD (pH = 7.4): 2.6522222
• Log P: 2.6522222
• 摩尔折射率: 95.4761 cm^3
• 极化性: 36.528873 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: 3.75
• LOG S: -4.25
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7