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

• ChemBase编号: 483662
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: c1(nc(c(o1)C)CN1CCNCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCNCC1)F
• InChI: InChI=1S/C16H20FN3O2/c1-11-15(10-20-7-5-18-6-8-20)19-16(22-11)13-9-12(21-2)3-4-14(13)17/h3-4,9,18H,5-8,10H2,1-2H3
• InChIKey: QJSQKKDKVKVBBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5104519
• LogD (pH = 7.4): -0.1958575
• Log P: 1.6114397
• 摩尔折射率: 92.4742 cm^3
• 极化性: 32.06554 Å^3
• 极化表面积: 50.53 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: 1
• Log P: 1.83
• LOG S: -1.98
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 4