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

• ChemBase编号: 621618
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: [n+]1(cc(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)ccc1)[O-]
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C19H17N3O4/c1-25-16-8-2-3-9-17(16)26-19-14(6-4-10-20-19)12-21-18(23)15-7-5-11-22(24)13-15/h2-11,13H,12H2,1H3,(H,21,23)
• InChIKey: HUBILWWJKYHCNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.631396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0135474
• LogD (pH = 7.4): 1.0136039
• Log P: 1.0136069
• 摩尔折射率: 96.6617 cm^3
• 极化性: 36.129246 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.65
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5