N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 509438
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: c1(c(Oc2c(CNC(=O)c3ccncc3)cccn2)ccc(c1F)C)F
• Canonical SMILES: O=C(c1ccncc1)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H15F2N3O2/c1-12-4-5-15(17(21)16(12)20)26-19-14(3-2-8-23-19)11-24-18(25)13-6-9-22-10-7-13/h2-10H,11H2,1H3,(H,24,25)
• InChIKey: WBNPQFBMJLBHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-{[2-(2,3-difluoro-4-methylphenoxy)pyridin-3-yl]methyl}pyridine-4-carboxamide
• 别名: N-{[2-(2,3-difluoro-4-methylphenoxy)-3-pyridinyl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.005114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.227107
• LogD (pH = 7.4): 3.2302206
• Log P: 3.2302604
• 摩尔折射率: 92.3602 cm^3
• 极化性: 34.28413 Å^3
• 极化表面积: 64.11 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: 1
• Log P: 3.19
• LOG S: -5.46
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5