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

• ChemBase编号: 763262
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: N1(C(=O)CN(Cc2nc(oc2C)c2sccc2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1Cc1nc(oc1C)c1cccs1)c1ccccc1C
• InChI: InChI=1S/C21H23N3O2S/c1-14-7-4-5-8-18(14)24-11-15(2)23(13-20(24)25)12-17-16(3)26-21(22-17)19-9-6-10-27-19/h4-10,15H,11-13H2,1-3H3
• InChIKey: SEFQBCKNGMIWMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.520037
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3455403
• LogD (pH = 7.4): 3.472425
• Log P: 3.4743083
• 摩尔折射率: 116.8979 cm^3
• 极化性: 41.42178 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: 3.78
• LOG S: -5.21
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4