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

• ChemBase编号: 385967
• 分子式: C18H13F2N3O2
• 平均质量: 341.3115264
• 单一同位素质量: 341.09758311
• SMILES: c1(c(CNC(=O)c2cnccc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1cccnc1
• InChI: InChI=1S/C18H13F2N3O2/c19-14-5-6-16(15(20)9-14)25-18-13(4-2-8-22-18)11-23-17(24)12-3-1-7-21-10-12/h1-10H,11H2,(H,23,24)
• InChIKey: YAHODLMXPHEVNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.679184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7117035
• LogD (pH = 7.4): 2.7167737
• Log P: 2.716839
• 摩尔折射率: 87.319 cm^3
• 极化性: 32.531204 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: 2.6
• LOG S: -3.91
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5