3-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 353210
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c1(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)ncccc1O
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1ncccc1O
• InChI: InChI=1S/C19H17N3O3/c1-13-6-2-3-9-16(13)25-19-14(7-4-11-21-19)12-22-18(24)17-15(23)8-5-10-20-17/h2-11,23H,12H2,1H3,(H,22,24)
• InChIKey: MUXRGASIYHMHOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide
• 别名: 3-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5383534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6731532
• LogD (pH = 7.4): 3.4467392
• Log P: 3.6771414
• 摩尔折射率: 93.5363 cm^3
• 极化性: 35.509308 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 3.49
• LOG S: -4.63
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 5