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

• ChemBase编号: 839769
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(c3c(cc(cc3)OC)OC)oc2C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)c1oc(c(n1)CN1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H26N4O3S/c1-16-20(25-23(31-16)18-9-8-17(29-2)14-21(18)30-3)15-27-10-12-28(13-11-27)24-26-19-6-4-5-7-22(19)32-24/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: YDBVUGBTDHKOHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.355358
• LogD (pH = 7.4): 4.3564534
• Log P: 4.4097104
• 摩尔折射率: 135.0582 cm^3
• 极化性: 49.4024 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.64
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4