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

• ChemBase编号: 358726
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)c1oc(c(n1)CN1CCN(C(C1)c1ccccc1)C)C
• InChI: InChI=1S/C23H27N3OS/c1-17-21(24-23(27-17)19-9-11-20(28-3)12-10-19)15-26-14-13-25(2)22(16-26)18-7-5-4-6-8-18/h4-12,22H,13-16H2,1-3H3
• InChIKey: IRKSHMAIDITTFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9547486
• LogD (pH = 7.4): 3.719196
• Log P: 4.421914
• 摩尔折射率: 128.131 cm^3
• 极化性: 46.23838 Å^3
• 极化表面积: 32.51 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: 4.75
• LOG S: -3.71
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4