1-(diphenylmethyl)-4-(5-ethyl-1,3-oxazole-4-carbonyl)piperazine

• ChemBase编号: 459876
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-20-21(24-17-28-20)23(27)26-15-13-25(14-16-26)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,22H,2,13-16H2,1H3
• InChIKey: YIQUQYIMWFHBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-(5-ethyl-1,3-oxazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-(5-ethyl-1,3-oxazole-4-carbonyl)piperazine
• 别名: 1-(diphenylmethyl)-4-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.431202
• LogD (pH = 7.4): 3.5940533
• Log P: 3.6768966
• 摩尔折射率: 109.8864 cm^3
• 极化性: 41.943264 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: 2.27
• LOG S: -3.88
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5