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

• ChemBase编号: 596088
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: c1(nc(c(o1)C)CN1CCN(c2c(c(ccc2)C)C)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1cccc(c1C)C)c1sccc1C
• InChI: InChI=1S/C22H27N3OS/c1-15-6-5-7-20(17(15)3)25-11-9-24(10-12-25)14-19-18(4)26-22(23-19)21-16(2)8-13-27-21/h5-8,13H,9-12,14H2,1-4H3
• InChIKey: BCXTXIPQXNVXBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.920689
• LogD (pH = 7.4): 5.1251135
• Log P: 5.2179894
• 摩尔折射率: 123.6013 cm^3
• 极化性: 43.04762 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.58
• LOG S: -5.52
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4