N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 452546
• 分子式: C18H14FN3O2
• 平均质量: 323.3210632
• 单一同位素质量: 323.10700492
• SMILES: c1(c(CNC(=O)c2ncccc2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H14FN3O2/c19-14-7-1-2-9-16(14)24-18-13(6-5-11-21-18)12-22-17(23)15-8-3-4-10-20-15/h1-11H,12H2,(H,22,23)
• InChIKey: WZOUCETUNLSJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.416364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9599156
• LogD (pH = 7.4): 2.9599864
• Log P: 2.9599874
• 摩尔折射率: 86.7306 cm^3
• 极化性: 32.807396 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: 2.97
• LOG S: -4.86
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5