3-ethyl-4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 430177
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-3-21-22(27)24-13-14-26(21)15-20-16(2)28-23(25-20)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,21H,3,13-15H2,1-2H3,(H,24,27)
• InChIKey: FUSSCZQVVQIIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-ethyl-4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.847847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2139556
• LogD (pH = 7.4): 3.6155288
• Log P: 3.6240413
• 摩尔折射率: 120.0278 cm^3
• 极化性: 44.232372 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 4.47
• LOG S: -3.16
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4