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

• ChemBase编号: 772351
• 分子式: C15H13N5O3
• 平均质量: 311.29542
• 单一同位素质量: 311.1018393
• SMILES: n1c(noc1CN(C(=O)c1ncccc1O)C)c1ncccc1
• Canonical SMILES: Oc1cccnc1C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C15H13N5O3/c1-20(15(22)13-11(21)6-4-8-17-13)9-12-18-14(19-23-12)10-5-2-3-7-16-10/h2-8,21H,9H2,1H3
• InChIKey: HLAFTEXANZAPKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.519049
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9632447
• LogD (pH = 7.4): 1.732543
• Log P: 1.9672906
• 摩尔折射率: 91.8197 cm^3
• 极化性: 30.711555 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: 0.92
• LOG S: -2.26
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4