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

• ChemBase编号: 599522
• 分子式: C24H26N4O3S
• 平均质量: 450.55324
• 单一同位素质量: 450.17256171
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nc3c(s2)cccc3)CC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H26N4O3S/c1-16-19(25-23(31-16)17-7-6-9-20(29-2)22(17)30-3)15-27-11-13-28(14-12-27)24-26-18-8-4-5-10-21(18)32-24/h4-10H,11-15H2,1-3H3
• InChIKey: PSRUQBDVKHCTPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(4-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• 别名: 2-(4-{[2-(2,3-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): 3.3520405
• LogD (pH = 7.4): 4.356031
• Log P: 4.4097104
• 摩尔折射率: 135.0582 cm^3
• 极化性: 49.406948 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: 3.24
• LOG S: -4.64
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4