N-[1-(2,5-difluorophenyl)cyclopropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 541697
• 分子式: C16H14F2N2O3
• 平均质量: 320.2907664
• 单一同位素质量: 320.09724876
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2cc(=O)c(c[nH]2)OC)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C16H14F2N2O3/c1-23-14-8-19-12(7-13(14)21)15(22)20-16(4-5-16)10-6-9(17)2-3-11(10)18/h2-3,6-8H,4-5H2,1H3,(H,19,21)(H,20,22)
• InChIKey: NVVFQWAQGKPIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.271236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5832546
• LogD (pH = 7.4): 1.5778008
• Log P: 1.5833249
• 摩尔折射率: 80.5054 cm^3
• 极化性: 29.395195 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.88
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 4