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

• ChemBase编号: 527650
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(oc2C)c2cc(c(cc2C)OC)C)CC1
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C25H28N4O2S/c1-16-14-22(30-4)17(2)13-19(16)24-26-21(18(3)31-24)15-28-9-11-29(12-10-28)25-27-20-7-5-6-8-23(20)32-25/h5-8,13-14H,9-12,15H2,1-4H3
• InChIKey: MCQTZGSNKONBEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• 别名: 2-(4-{[2-(4-methoxy-2,5-dimethylphenyl)-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): 4.467793
• LogD (pH = 7.4): 5.531117
• Log P: 5.5942245
• 摩尔折射率: 138.6774 cm^3
• 极化性: 50.41625 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: 4.79
• LOG S: -5.83
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4