3-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate

• ChemBase编号: 644038
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: [n+]1(cc(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)ccc1)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H19N3O3/c1-14-6-3-7-15(2)18(14)26-20-16(8-4-10-21-20)12-22-19(24)17-9-5-11-23(25)13-17/h3-11,13H,12H2,1-2H3,(H,22,24)
• InChIKey: STYOWRBMDFPECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)pyridin-1-ium-1-olate
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}nicotinamide 1-oxide

理论计算性质

JChem

• Acid pKa: 12.632335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1980534
• LogD (pH = 7.4): 2.198118
• Log P: 2.198121
• 摩尔折射率: 100.2809 cm^3
• 极化性: 37.12237 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: 2.33
• LOG S: -5.2
• 极化表面积: 78.16 Å^2
• 可自由旋转的化学键: 5