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

• ChemBase编号: 714535
• 分子式: C14H20N2O2S
• 平均质量: 280.3858
• 单一同位素质量: 280.12454889
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCO)c1cscc1
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C14H20N2O2S/c1-10(2)16(5-6-17)8-13-11(3)18-14(15-13)12-4-7-19-9-12/h4,7,9-10,17H,5-6,8H2,1-3H3
• InChIKey: IQMZPXJSQTUWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol
• IUPAC传统名: 2-[isopropyl({[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-(isopropyl{[5-methyl-2-(3-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): -0.27891842
• LogD (pH = 7.4): 1.4582242
• Log P: 2.0260603
• 摩尔折射率: 87.6047 cm^3
• 极化性: 30.210432 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: 2.21
• LOG S: -1.65
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5