4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(propan-2-yloxy)phenyl]pyridine

• ChemBase编号: 720345
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: n1c(onc1C)c1cc(c2c(OC(C)C)cccc2)ncc1
• Canonical SMILES: CC(Oc1ccccc1c1nccc(c1)c1onc(n1)C)C
• InChI: InChI=1S/C17H17N3O2/c1-11(2)21-16-7-5-4-6-14(16)15-10-13(8-9-18-15)17-19-12(3)20-22-17/h4-11H,1-3H3
• InChIKey: YWLJCGGWSQIEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(propan-2-yloxy)phenyl]pyridine
• IUPAC传统名: 2-(2-isopropoxyphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-(2-isopropoxyphenyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7314608
• LogD (pH = 7.4): 3.731474
• Log P: 3.731474
• 摩尔折射率: 94.638 cm^3
• 极化性: 33.75233 Å^3
• 极化表面积: 61.04 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.04
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4