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

• ChemBase编号: 582230
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(c2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H22FN3OS/c1-14-7-8-19(26-14)20-22-17(15(2)25-20)13-23-9-11-24(12-10-23)18-6-4-3-5-16(18)21/h3-8H,9-13H2,1-2H3
• InChIKey: WYYLCASQWOMOEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6255257
• LogD (pH = 7.4): 4.434961
• Log P: 4.466288
• 摩尔折射率: 113.7504 cm^3
• 极化性: 39.17992 Å^3
• 极化表面积: 32.51 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: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.21
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4