N-butyl-3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methylpropanamide

• ChemBase编号: 315488
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1C(Cc2ccc(F)cc2)(CCC(=O)N(CCCC)C)CCC1=O
• Canonical SMILES: CCCCN(C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H27FN2O2/c1-3-4-13-22(2)18(24)10-12-19(11-9-17(23)21-19)14-15-5-7-16(20)8-6-15/h5-8H,3-4,9-14H2,1-2H3,(H,21,23)
• InChIKey: KYEVZEBRBWUGDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.850359
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.527728
• LogD (pH = 7.4): 2.5277283
• Log P: 2.5277286
• 摩尔折射率: 92.4299 cm^3
• 极化性: 35.620525 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6