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

• ChemBase编号: 414199
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C19H27N3O2S/c1-14-18(13-22-10-9-21(2)16(12-22)8-11-23)20-19(24-14)15-4-6-17(25-3)7-5-15/h4-7,16,23H,8-13H2,1-3H3
• InChIKey: RSBPYQGSNZUKEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33847842
• LogD (pH = 7.4): 1.4175423
• Log P: 2.067299
• 摩尔折射率: 114.6761 cm^3
• 极化性: 40.90864 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.41
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6