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

• ChemBase编号: 679650
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: c1(nc(c(o1)C)CN(CC(CO)(C)C)C)c1c(ccs1)C
• Canonical SMILES: OCC(CN(Cc1nc(oc1C)c1sccc1C)C)(C)C
• InChI: InChI=1S/C16H24N2O2S/c1-11-6-7-21-14(11)15-17-13(12(2)20-15)8-18(5)9-16(3,4)10-19/h6-7,19H,8-10H2,1-5H3
• InChIKey: HJNXLQFWISXQFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.08829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62545854
• LogD (pH = 7.4): 2.3270748
• Log P: 2.7944398
• 摩尔折射率: 96.8873 cm^3
• 极化性: 33.81172 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: 2.79
• LOG S: -2.82
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6