2-(4-fluoro-2-methoxyphenyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 396837
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: n1c(onc1C(C)C)c1cnc(c2c(cc(cc2)F)OC)cc1
• Canonical SMILES: COc1cc(F)ccc1c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H16FN3O2/c1-10(2)16-20-17(23-21-16)11-4-7-14(19-9-11)13-6-5-12(18)8-15(13)22-3/h4-10H,1-3H3
• InChIKey: UAOKELJVOBJVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methoxyphenyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(4-fluoro-2-methoxyphenyl)-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-(4-fluoro-2-methoxyphenyl)-5-(3-isopropyl-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): 4.303535
• LogD (pH = 7.4): 4.3037944
• Log P: 4.3037977
• 摩尔折射率: 94.8884 cm^3
• 极化性: 33.386524 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: 3.21
• LOG S: -4.23
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4