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

• ChemBase编号: 552338
• 分子式: C21H22N4OS2
• 平均质量: 410.55558
• 单一同位素质量: 410.12350334
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(oc2C)c2c(ccs2)C)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1nc2c(s1)cccc2)c1sccc1C
• InChI: InChI=1S/C21H22N4OS2/c1-14-7-12-27-19(14)20-22-17(15(2)26-20)13-24-8-10-25(11-9-24)21-23-16-5-3-4-6-18(16)28-21/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: CDFNLUBHIKKISG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0783744
• LogD (pH = 7.4): 4.975589
• Log P: 5.0156226
• 摩尔折射率: 124.0629 cm^3
• 极化性: 44.7942 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.39
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4