3-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 375785
• 分子式: C18H13F2N3O3
• 平均质量: 357.3109264
• 单一同位素质量: 357.09249773
• SMILES: [n+]1(cc(C(=O)NCc2c(Oc3c(cc(cc3)F)F)nccc2)ccc1)[O-]
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C18H13F2N3O3/c19-14-5-6-16(15(20)9-14)26-18-12(3-1-7-21-18)10-22-17(24)13-4-2-8-23(25)11-13/h1-9,11H,10H2,(H,22,24)
• InChIKey: UJNRQWLPMYKYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-({[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.631185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4566243
• LogD (pH = 7.4): 1.4566791
• Log P: 1.4566821
• 摩尔折射率: 90.6313 cm^3
• 极化性: 33.05774 Å^3
• 极化表面积: 78.16 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.37
• 极化表面积: 78.16 Å^2
• 可自由旋转的化学键: 5