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

• ChemBase编号: 696905
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-17-21(15-26-10-12-27(13-11-26)16-22(24)28)25-23(29-17)18-6-5-9-20(14-18)30-19-7-3-2-4-8-19/h2-9,14H,10-13,15-16H2,1H3,(H2,24,28)
• InChIKey: AAGPPRXLFBSWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetamide
• 别名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.539212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0163509
• LogD (pH = 7.4): 2.1118686
• Log P: 2.180785
• 摩尔折射率: 125.2369 cm^3
• 极化性: 45.097378 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.55
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7