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

• ChemBase编号: 668708
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)CC(NC(=O)c2cc(cc(c2)C)C)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H21FN2O2/c1-13-7-14(2)9-16(8-13)20(25)22-18-10-19(24)23(12-18)11-15-3-5-17(21)6-4-15/h3-9,18H,10-12H2,1-2H3,(H,22,25)
• InChIKey: UCQIYTGSRVNIFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.223522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1852274
• LogD (pH = 7.4): 3.1852276
• Log P: 3.1852276
• 摩尔折射率: 95.0453 cm^3
• 极化性: 35.63232 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.79
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4