5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(pyridin-3-yloxy)propyl]pyridin-2-amine

• ChemBase编号: 343715
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(onc1C)c1cnc(NCC(Oc2cnccc2)C)cc1
• Canonical SMILES: CC(Oc1cccnc1)CNc1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C16H17N5O2/c1-11(22-14-4-3-7-17-10-14)8-18-15-6-5-13(9-19-15)16-20-12(2)21-23-16/h3-7,9-11H,8H2,1-2H3,(H,18,19)
• InChIKey: SZSZZXRSOQCQJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(pyridin-3-yloxy)propyl]pyridin-2-amine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(pyridin-3-yloxy)propyl]pyridin-2-amine
• 别名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[2-(3-pyridinyloxy)propyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.442488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8945769
• LogD (pH = 7.4): 2.0788968
• Log P: 2.0815706
• 摩尔折射率: 97.5646 cm^3
• 极化性: 32.62836 Å^3
• 极化表面积: 85.96 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: 1
• Log P: 2.13
• LOG S: -4.04
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6