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

• ChemBase编号: 840444
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(C(=O)NCC1)Cc1ccccc1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-14-8-9-19(27-14)21-23-17(15(2)26-21)13-24-11-10-22-20(25)18(24)12-16-6-4-3-5-7-16/h3-9,18H,10-13H2,1-2H3,(H,22,25)
• InChIKey: PJALWWGSDABMMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.821262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1069095
• LogD (pH = 7.4): 3.524578
• Log P: 3.5336287
• 摩尔折射率: 116.9328 cm^3
• 极化性: 41.42809 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: 4.09
• LOG S: -2.8
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5