3-(5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 436387
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(noc1CCCc1nc(no1)C1COCC1)c1cnccc1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5O3/c1(5-14-19-16(21-24-14)12-6-8-22-10-12)4-13-18-15(20-23-13)11-3-2-7-17-9-11/h2-3,7,9,12H,1,4-6,8,10H2
• InChIKey: NTZOQVJTPZKCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 3-(5-{3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0682626
• LogD (pH = 7.4): 2.0739968
• Log P: 2.0740705
• 摩尔折射率: 96.9545 cm^3
• 极化性: 32.220078 Å^3
• 极化表面积: 99.96 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: 8
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.49
• 极化表面积: 99.96 Å^2
• 可自由旋转的化学键: 6