N,N-dimethyl-2-(4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 347879
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-19-23(17-28-13-15-29(16-14-28)18-24(30)27(2)3)26-25(31-19)22-11-9-21(10-12-22)20-7-5-4-6-8-20/h4-12H,13-18H2,1-3H3
• InChIKey: LYQQKZLHKJFGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetamide
• 别名: 2-(4-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4564716
• LogD (pH = 7.4): 2.6777742
• Log P: 2.7750752
• 摩尔折射率: 133.9257 cm^3
• 极化性: 49.445606 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -2.34
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6