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

• ChemBase编号: 412658
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN(CCO)C
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)SC)C
• InChI: InChI=1S/C15H20N2O2S/c1-11-14(10-17(2)8-9-18)16-15(19-11)12-4-6-13(20-3)7-5-12/h4-7,18H,8-10H2,1-3H3
• InChIKey: ZOVARHHSHBPUOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31080118
• LogD (pH = 7.4): 1.8505913
• Log P: 2.1004527
• 摩尔折射率: 94.0904 cm^3
• 极化性: 32.74131 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.03
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6