4-[5-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)thiophen-2-yl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 822327
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: c1(c(onc1C)C)CN(Cc1sc(C#CC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C17H22N2O2S/c1-12-16(13(2)21-18-12)11-19(5)10-15-7-6-14(22-15)8-9-17(3,4)20/h6-7,20H,10-11H2,1-5H3
• InChIKey: GCFILIYIOVKGDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7896793
• LogD (pH = 7.4): 2.4280674
• Log P: 2.7835593
• 摩尔折射率: 88.5753 cm^3
• 极化性: 33.86362 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: 1.79
• LOG S: -2.04
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6