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

• ChemBase编号: 518793
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(C(C)C)CCO)C
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C15H22N2O2S/c1-10(2)17(7-8-18)9-13-12(4)19-15(16-13)14-6-5-11(3)20-14/h5-6,10,18H,7-9H2,1-4H3
• InChIKey: PFUKTDZNDZZZFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38320935
• LogD (pH = 7.4): 2.115967
• Log P: 2.6686273
• 摩尔折射率: 92.4451 cm^3
• 极化性: 31.975838 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: 2.92
• LOG S: -2.09
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5