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

• ChemBase编号: 343115
• 分子式: C19H15F2N3O3
• 平均质量: 371.3375064
• 单一同位素质量: 371.1081478
• SMILES: c1(c(Oc2c(CNC(=O)c3cc[n+]([O-])cc3)cccn2)ccc(c1F)C)F
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCc1cccnc1Oc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H15F2N3O3/c1-12-4-5-15(17(21)16(12)20)27-19-14(3-2-8-22-19)11-23-18(25)13-6-9-24(26)10-7-13/h2-10H,11H2,1H3,(H,23,25)
• InChIKey: RLLNIXLMQZXZKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9700451
• LogD (pH = 7.4): 1.9701027
• Log P: 1.9701035
• 摩尔折射率: 95.6725 cm^3
• 极化性: 34.80659 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: 1.84
• LOG S: -5.96
• 极化表面积: 78.16 Å^2
• 可自由旋转的化学键: 5