N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 847566
• 分子式: C16H14F2N2O2
• 平均质量: 304.2913664
• 单一同位素质量: 304.10233414
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(NC1(CC1)c1cc(F)ccc1F)Cn1ccccc1=O
• InChI: InChI=1S/C16H14F2N2O2/c17-11-4-5-13(18)12(9-11)16(6-7-16)19-14(21)10-20-8-2-1-3-15(20)22/h1-5,8-9H,6-7,10H2,(H,19,21)
• InChIKey: QIOTVMYJLZUSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.780295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5344647
• LogD (pH = 7.4): 1.534449
• Log P: 1.534465
• 摩尔折射率: 77.8917 cm^3
• 极化性: 28.644377 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: 1.74
• LOG S: -2.9
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4