1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 534011
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)C/C=C/c1ccccc1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C/C=C/c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C25H29N3O/c1-20-9-6-7-13-23(20)25-26-24(21(2)29-25)19-28-17-15-27(16-18-28)14-8-12-22-10-4-3-5-11-22/h3-13H,14-19H2,1-2H3/b12-8+
• InChIKey: SQUIWIVWJOKQNC-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8991106
• LogD (pH = 7.4): 4.522223
• Log P: 4.8572674
• 摩尔折射率: 131.0617 cm^3
• 极化性: 46.667103 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.66
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6