4-(4-fluorophenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide

• ChemBase编号: 625439
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: C1(=O)N(CCC1NC(=O)c1ccc(c2ccc(cc2)F)cc1)C
• Canonical SMILES: CN1CCC(C1=O)NC(=O)c1ccc(cc1)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O2/c1-21-11-10-16(18(21)23)20-17(22)14-4-2-12(3-5-14)13-6-8-15(19)9-7-13/h2-9,16H,10-11H2,1H3,(H,20,22)
• InChIKey: DLCWSZLRBYBMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-(1-methyl-2-oxopyrrolidin-3-yl)benzamide
• 别名: 4'-fluoro-N-(1-methyl-2-oxo-3-pyrrolidinyl)-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.964355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0562732
• LogD (pH = 7.4): 2.0562735
• Log P: 2.0562735
• 摩尔折射率: 85.7276 cm^3
• 极化性: 33.437542 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.14
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3