1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-[2-(1H-imidazol-1-yl)ethyl]piperazine

• ChemBase编号: 623056
• 分子式: C20H24ClN5O
• 平均质量: 385.89046
• 单一同位素质量: 385.16693809
• SMILES: c1(nc(c(o1)C)CN1CCN(CCn2cncc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)CCn1cncc1)c1ccccc1Cl
• InChI: InChI=1S/C20H24ClN5O/c1-16-19(23-20(27-16)17-4-2-3-5-18(17)21)14-25-11-8-24(9-12-25)10-13-26-7-6-22-15-26/h2-7,15H,8-14H2,1H3
• InChIKey: NQPRFARNNXHUOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1763942
• LogD (pH = 7.4): 2.0123484
• Log P: 2.5204287
• 摩尔折射率: 117.8346 cm^3
• 极化性: 41.770924 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.52
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6