N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5-fluoropyridine-3-carboxamide

• ChemBase编号: 862629
• 分子式: C18H12F3N3O2
• 平均质量: 359.3019896
• 单一同位素质量: 359.0881613
• SMILES: c1(c(CNC(=O)c2cc(F)cnc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1cncc(c1)F
• InChI: InChI=1S/C18H12F3N3O2/c19-13-3-4-16(15(21)7-13)26-18-11(2-1-5-23-18)9-24-17(25)12-6-14(20)10-22-8-12/h1-8,10H,9H2,(H,24,25)
• InChIKey: HZNZLFXXIGEDLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5-fluoropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5-fluoropyridine-3-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-5-fluoronicotinamide

理论计算性质

JChem

• Acid pKa: 13.083085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8594677
• LogD (pH = 7.4): 2.8595393
• Log P: 2.859541
• 摩尔折射率: 87.5354 cm^3
• 极化性: 32.307583 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: 2.89
• LOG S: -4.29
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5