3-(2-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 496544
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: N1(C(=O)CCC1)CCNC(=O)c1cc(c2c(F)cccc2)ccc1
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1cccc(c1)c1ccccc1F
• InChI: InChI=1S/C19H19FN2O2/c20-17-8-2-1-7-16(17)14-5-3-6-15(13-14)19(24)21-10-12-22-11-4-9-18(22)23/h1-3,5-8,13H,4,9-12H2,(H,21,24)
• InChIKey: YCFDXFJHGIBKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• 别名: 2'-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.993407
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3100312
• LogD (pH = 7.4): 2.3100312
• Log P: 2.3100314
• 摩尔折射率: 90.5713 cm^3
• 极化性: 35.28479 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.07
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5