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

• ChemBase编号: 686670
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C2N(Cc3sc(C#CC(O)(C)C)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C19H24N2O2S/c1-13-18(14(2)23-20-13)17-6-5-11-21(17)12-16-8-7-15(24-16)9-10-19(3,4)22/h7-8,17,22H,5-6,11-12H2,1-4H3
• InChIKey: GLPFBIXRCZMTNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59780365
• LogD (pH = 7.4): 2.3718789
• Log P: 3.2491238
• 摩尔折射率: 95.7865 cm^3
• 极化性: 36.816055 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.76
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5