2-hydroxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 613639
• 分子式: C15H13N5O3
• 平均质量: 311.29542
• 单一同位素质量: 311.1018393
• SMILES: n1c(noc1CN(C(=O)c1c(nccc1)O)C)c1cnccc1
• Canonical SMILES: Oc1ncccc1C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C15H13N5O3/c1-20(15(22)11-5-3-7-17-14(11)21)9-12-18-13(19-23-12)10-4-2-6-16-8-10/h2-8H,9H2,1H3,(H,17,21)
• InChIKey: DQLGEUHBKRTTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-3-carboxamide
• 别名: 2-hydroxy-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 10.013916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8136319
• LogD (pH = 7.4): 1.8183385
• Log P: 1.8194395
• 摩尔折射率: 92.8772 cm^3
• 极化性: 30.701694 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.58
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4