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

• ChemBase编号: 828840
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)ncccc1O
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ncccc1O
• InChI: InChI=1S/C19H17N3O4/c1-25-15-8-2-3-9-16(15)26-19-13(6-4-11-21-19)12-22-18(24)17-14(23)7-5-10-20-17/h2-11,23H,12H2,1H3,(H,22,24)
• InChIKey: NHCASXZVFVFGDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.538353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0020692
• LogD (pH = 7.4): 2.7756467
• Log P: 3.006049
• 摩尔折射率: 94.9583 cm^3
• 极化性: 36.27818 Å^3
• 极化表面积: 93.57 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: 2
• Log P: 1.74
• LOG S: -3.25
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 6