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

• ChemBase编号: 715999
• 分子式: C23H23FN4O2S
• 平均质量: 438.5177232
• 单一同位素质量: 438.15257522
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(c3c(cc(cc3)OC)F)oc2C)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCN(CC1)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C23H23FN4O2S/c1-15-20(25-22(30-15)17-8-7-16(29-2)13-18(17)24)14-27-9-11-28(12-10-27)23-26-19-5-3-4-6-21(19)31-23/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: MGWBSDPVYMYWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(4-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• 别名: 2-(4-{[2-(2-fluoro-4-methoxyphenyl)-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): 3.6804776
• LogD (pH = 7.4): 4.6598916
• Log P: 4.710084
• 摩尔折射率: 128.8114 cm^3
• 极化性: 46.541004 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.04
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4