1-(2,6-dimethylpyridin-4-yl)-4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

• ChemBase编号: 437297
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C23H28N4OS/c1-16-13-20(14-17(2)24-16)27-11-9-26(10-12-27)15-22-18(3)28-23(25-22)19-5-7-21(29-4)8-6-19/h5-8,13-14H,9-12,15H2,1-4H3
• InChIKey: UDPFQDKMLQQNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33764508
• LogD (pH = 7.4): 1.8629522
• Log P: 3.5738623
• 摩尔折射率: 131.3728 cm^3
• 极化性: 46.608547 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.63
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4