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

• ChemBase编号: 548229
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n1c(oc(c1CN1CC(=O)N(Cc2cc(ccc2)C)CC1)C)c1sccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C21H23N3O2S/c1-15-5-3-6-17(11-15)12-24-9-8-23(14-20(24)25)13-18-16(2)26-21(22-18)19-7-4-10-27-19/h3-7,10-11H,8-9,12-14H2,1-2H3
• InChIKey: XLEFUVHJDIIWFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.011102
• LogD (pH = 7.4): 3.1226234
• Log P: 3.1242478
• 摩尔折射率: 117.3141 cm^3
• 极化性: 41.430916 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 4.37
• LOG S: -3.18
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5