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

• ChemBase编号: 759869
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(oc2C)c2cc(c(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H26N4O2S/c1-16-14-18(8-9-21(16)29-3)23-25-20(17(2)30-23)15-27-10-12-28(13-11-27)24-26-19-6-4-5-7-22(19)31-24/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: VCVBGRKGSYGDMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9544177
• LogD (pH = 7.4): 5.0177026
• Log P: 5.0808034
• 摩尔折射率: 133.6362 cm^3
• 极化性: 48.650986 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.51
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4