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

• ChemBase编号: 612482
• 分子式: C18H13F2N3O3
• 平均质量: 357.3109264
• 单一同位素质量: 357.09249773
• SMILES: [n+]1([O-])ccc(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H13F2N3O3/c19-15-4-3-14(10-16(15)20)26-18-13(2-1-7-21-18)11-22-17(24)12-5-8-23(25)9-6-12/h1-10H,11H2,(H,22,24)
• InChIKey: JQCGPCQXCWNNAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4566128
• LogD (pH = 7.4): 1.4566811
• Log P: 1.4566821
• 摩尔折射率: 90.6313 cm^3
• 极化性: 33.054928 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: 1.54
• LOG S: -5.47
• 极化表面积: 78.16 Å^2
• 可自由旋转的化学键: 5