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

• ChemBase编号: 395348
• 分子式: C22H23ClFN3O
• 平均质量: 399.8889232
• 单一同位素质量: 399.15136827
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1cc(Cl)ccc1C)C
• InChI: InChI=1S/C22H23ClFN3O/c1-15-3-6-18(23)13-21(15)27-11-9-26(10-12-27)14-20-16(2)28-22(25-20)17-4-7-19(24)8-5-17/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: FNYUQWGMBYFHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methylphenyl)-4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(5-chloro-2-methylphenyl)-4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(5-chloro-2-methylphenyl)-4-{[2-(4-fluorophenyl)-5-methyl-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): 3.792086
• LogD (pH = 7.4): 5.0523167
• Log P: 5.160745
• 摩尔折射率: 121.6502 cm^3
• 极化性: 42.361736 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.85
• LOG S: -5.89
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4