1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 700823
• 分子式: C26H25N3O2S
• 平均质量: 443.5606
• 单一同位素质量: 443.16674806
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)C(=O)c1cccs1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H25N3O2S/c1-19-23(18-28-13-15-29(16-14-28)26(30)24-8-5-17-32-24)27-25(31-19)22-11-9-21(10-12-22)20-6-3-2-4-7-20/h2-12,17H,13-16,18H2,1H3
• InChIKey: XGSXZOHYRSSZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.371329
• LogD (pH = 7.4): 4.6457253
• Log P: 4.6506324
• 摩尔折射率: 138.0571 cm^3
• 极化性: 50.407043 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: 4.95
• LOG S: -5.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5