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

• ChemBase编号: 382869
• 分子式: C18H14FN3O3
• 平均质量: 339.3204632
• 单一同位素质量: 339.10191954
• SMILES: [n+]1([O-])ccc(C(=O)NCc2c(Oc3c(F)cccc3)nccc2)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H14FN3O3/c19-15-5-1-2-6-16(15)25-18-14(4-3-9-20-18)12-21-17(23)13-7-10-22(24)11-8-13/h1-11H,12H2,(H,21,23)
• InChIKey: JNMIHYIEOMNMMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.052577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3139212
• LogD (pH = 7.4): 1.3139794
• Log P: 1.3139801
• 摩尔折射率: 90.4149 cm^3
• 极化性: 33.30218 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: 1.27
• LOG S: -5.0
• 极化表面积: 78.16 Å^2
• 可自由旋转的化学键: 5