2-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 724443
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nccnc2)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1)c1cnccn1)C)F
• InChI: InChI=1S/C20H22FN5O2/c1-14-18(24-20(28-14)16-11-15(27-2)3-4-17(16)21)13-25-7-9-26(10-8-25)19-12-22-5-6-23-19/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: FRLFGNDSURKGIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1189787
• LogD (pH = 7.4): 2.00581
• Log P: 2.0447206
• 摩尔折射率: 114.2671 cm^3
• 极化性: 39.49694 Å^3
• 极化表面积: 67.52 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: 1.84
• LOG S: -3.0
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4