4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 710931
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)c1ccccc1)c1c(ccs1)C
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C20H21N3O2S/c1-14-8-11-26-19(14)20-21-17(15(2)25-20)12-22-9-10-23(18(24)13-22)16-6-4-3-5-7-16/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: QXRBNVSDYVKUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9621623
• LogD (pH = 7.4): 3.0563893
• Log P: 3.0577333
• 摩尔折射率: 112.4791 cm^3
• 极化性: 39.571682 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: 4.38
• LOG S: -3.62
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4