N-[2-(pyridin-3-yloxy)propyl]-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 555084
• 分子式: C11H12N4O3
• 平均质量: 248.23798
• 单一同位素质量: 248.09094026
• SMILES: c1(nonc1)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1nonc1
• InChI: InChI=1S/C11H12N4O3/c1-8(17-9-3-2-4-12-6-9)5-13-11(16)10-7-14-18-15-10/h2-4,6-8H,5H2,1H3,(H,13,16)
• InChIKey: BZZNANITPJROAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yloxy)propyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-yloxy)propyl]-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[2-(pyridin-3-yloxy)propyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.543536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20261207
• LogD (pH = 7.4): -0.13575889
• Log P: -0.13479002
• 摩尔折射率: 62.8458 cm^3
• 极化性: 23.308933 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.13
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5