3-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile

• ChemBase编号: 479135
• 分子式: C18H14FN3O3
• 平均质量: 339.3204632
• 单一同位素质量: 339.10191954
• SMILES: c1(nc(c(o1)C)COc1c(C#N)nccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)COc1cccnc1C#N
• InChI: InChI=1S/C18H14FN3O3/c1-11-16(10-24-17-4-3-7-21-15(17)9-20)22-18(25-11)13-6-5-12(23-2)8-14(13)19/h3-8H,10H2,1-2H3
• InChIKey: JTXSBKYEKTTWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile
• IUPAC传统名: 3-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile
• 别名: 3-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7970324
• LogD (pH = 7.4): 2.7970471
• Log P: 2.7970474
• 摩尔折射率: 97.4446 cm^3
• 极化性: 33.622017 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.72
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5