3-(2-fluorophenyl)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-phenylpropanamide

• ChemBase编号: 439657
• 分子式: C23H23FN2O2
• 平均质量: 378.4393232
• 单一同位素质量: 378.17435621
• SMILES: n1(c(=O)cccc1)CCCNC(=O)CC(c1c(F)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCCCn1ccccc1=O
• InChI: InChI=1S/C23H23FN2O2/c24-21-12-5-4-11-19(21)20(18-9-2-1-3-10-18)17-22(27)25-14-8-16-26-15-7-6-13-23(26)28/h1-7,9-13,15,20H,8,14,16-17H2,(H,25,27)
• InChIKey: DTFGGHORRIXXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[3-(2-oxopyridin-1-yl)propyl]-3-phenylpropanamide
• 别名: 3-(2-fluorophenyl)-N-[3-(2-oxopyridin-1(2H)-yl)propyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.209993
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.164794
• LogD (pH = 7.4): 3.164794
• Log P: 3.164794
• 摩尔折射率: 109.3839 cm^3
• 极化性: 41.030483 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: 2.75
• LOG S: -4.31
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 8