1-[4-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 864035
• 分子式: C23H24ClN3O2
• 平均质量: 409.90856
• 单一同位素质量: 409.1557047
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C23H24ClN3O2/c1-16(28)18-5-9-21(10-6-18)27-13-11-26(12-14-27)15-22-17(2)29-23(25-22)19-3-7-20(24)8-4-19/h3-10H,11-15H2,1-2H3
• InChIKey: PTFFWMGTQVZPOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3178525
• LogD (pH = 7.4): 4.0380373
• Log P: 4.062269
• 摩尔折射率: 126.7954 cm^3
• 极化性: 44.683647 Å^3
• 极化表面积: 49.58 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: 3.79
• LOG S: -4.79
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5