2-[2-fluoro-6-(propan-2-yloxy)phenyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 539375
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: n1c(onc1COC)c1cnc(c2c(OC(C)C)cccc2F)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)c1c(F)cccc1OC(C)C
• InChI: InChI=1S/C18H18FN3O3/c1-11(2)24-15-6-4-5-13(19)17(15)14-8-7-12(9-20-14)18-21-16(10-23-3)22-25-18/h4-9,11H,10H2,1-3H3
• InChIKey: BZBDIGANOZSRCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-6-(propan-2-yloxy)phenyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(2-fluoro-6-isopropoxyphenyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(2-fluoro-6-isopropoxyphenyl)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 70.27 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.79

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6488495
• LogD (pH = 7.4): 3.6488745
• Log P: 3.6488748
• 摩尔折射率: 101.3078 cm^3
• 极化性: 36.013885 Å^3
• 极化表面积: 70.27 Å^2