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

• ChemBase编号: 838308
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(onc1C)c1cnc(NCCCOc2cnccc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)NCCCOc1cccnc1
• InChI: InChI=1S/C16H17N5O2/c1-12-20-16(23-21-12)13-5-6-15(19-10-13)18-8-3-9-22-14-4-2-7-17-11-14/h2,4-7,10-11H,3,8-9H2,1H3,(H,18,19)
• InChIKey: WCFUDVBWETZQIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5490748
• LogD (pH = 7.4): 1.7413251
• Log P: 1.7441317
• 摩尔折射率: 98.0112 cm^3
• 极化性: 32.628613 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.0
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7