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

• ChemBase编号: 728157
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: [n+]1(cc(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)ccc1)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H17N3O3/c1-14-6-2-3-9-17(14)25-19-15(7-4-10-20-19)12-21-18(23)16-8-5-11-22(24)13-16/h2-11,13H,12H2,1H3,(H,21,23)
• InChIKey: ZMXYIWVSDCMOHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 12.6323805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6846316
• LogD (pH = 7.4): 1.6846966
• Log P: 1.6846997
• 摩尔折射率: 95.2397 cm^3
• 极化性: 35.35865 Å^3

Provided by Chembridge

• 极化表面积: 78.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.75