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

• ChemBase编号: 558503
• 分子式: C22H23ClFN3O2
• 平均质量: 415.8883232
• 单一同位素质量: 415.14628289
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCN(CC1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C22H23ClFN3O2/c1-15-20(25-22(29-15)16-6-7-19(24)21(12-16)28-2)14-26-8-10-27(11-9-26)18-5-3-4-17(23)13-18/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: PEVAOGUEJRKRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(3-chlorophenyl)-4-{[2-(4-fluoro-3-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: 0
• LogD (pH = 5.5): 3.1102571
• LogD (pH = 7.4): 4.378704
• Log P: 4.4896526
• 摩尔折射率: 123.0722 cm^3
• 极化性: 43.134205 Å^3
• 极化表面积: 41.74 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: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.06
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4