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

• ChemBase编号: 368196
• 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(c2ncccn2)CC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)CN1CCN(CC1)c1ncccn1)C)F
• InChI: InChI=1S/C20H22FN5O2/c1-14-18(24-19(28-14)16-12-15(27-2)4-5-17(16)21)13-25-8-10-26(11-9-25)20-22-6-3-7-23-20/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: WVOWXTPMWCANFF-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)pyrimidine
• IUPAC传统名: 2-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.737642
• LogD (pH = 7.4): 2.6041267
• Log P: 2.6408834
• 摩尔折射率: 114.8777 cm^3
• 极化性: 39.500153 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: -3.32
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4