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

• ChemBase编号: 838072
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: N1(C(=O)CC(C1)NC(=O)CCOC)CCc1ccc(F)cc1
• Canonical SMILES: COCCC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O3/c1-22-9-7-15(20)18-14-10-16(21)19(11-14)8-6-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3,(H,18,20)
• InChIKey: WUKKPNRESAAYBH-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-methoxypropanamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-3-methoxypropanamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 15.047149
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65576285
• LogD (pH = 7.4): 0.65576285
• Log P: 0.65576285
• 摩尔折射率: 80.2002 cm^3
• 极化性: 30.842789 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.12
• LOG S: -2.2
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6