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

• ChemBase编号: 793521
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C20H22FN5O2/c1-14-17(24-19(28-14)15-4-5-16(21)18(12-15)27-2)13-25-8-10-26(11-9-25)20-22-6-3-7-23-20/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: MAVKOZOTNACGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[2-(4-fluoro-3-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): 1.678219
• LogD (pH = 7.4): 2.5982456
• Log P: 2.6408834
• 摩尔折射率: 114.8777 cm^3
• 极化性: 39.492554 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: 1.64
• LOG S: -3.57
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4