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

• ChemBase编号: 695762
• 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)CN1C(C(=O)NCC1)Cc1ccccc1)c1cscc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C20H21N3O2S/c1-14-17(22-20(25-14)16-7-10-26-13-16)12-23-9-8-21-19(24)18(23)11-15-5-3-2-4-6-15/h2-7,10,13,18H,8-9,11-12H2,1H3,(H,21,24)
• InChIKey: SVRACSJJUZJQLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.786912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.333959
• LogD (pH = 7.4): 2.8770225
• Log P: 2.8910618
• 摩尔折射率: 112.0924 cm^3
• 极化性: 39.6617 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: 3.38
• LOG S: -2.25
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5