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

• ChemBase编号: 553359
• 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)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-22(16-25-12-14-26(15-13-25)18(2)27)24-23(28-17)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3
• InChIKey: MMVYEIUFMVGCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2877822
• LogD (pH = 7.4): 2.8677642
• Log P: 2.8835766
• 摩尔折射率: 120.4967 cm^3
• 极化性: 44.232376 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.15
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4