5-chloro-N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 681226
• 分子式: C19H14ClF2N3O3
• 平均质量: 405.7825664
• 单一同位素质量: 405.06917544
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCc1c(Oc2c(c(c(cc2)C)F)F)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H14ClF2N3O3/c1-10-4-5-14(16(22)15(10)21)28-19-11(3-2-6-23-19)8-24-17(26)12-7-13(20)18(27)25-9-12/h2-7,9H,8H2,1H3,(H,24,26)(H,25,27)
• InChIKey: XYJYXSOVHXQTBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9296815
• LogD (pH = 7.4): 2.92433
• Log P: 2.9298055
• 摩尔折射率: 100.0387 cm^3
• 极化性: 36.976124 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -3.08
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5