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

• ChemBase编号: 339021
• 分子式: C17H20N2O2S2
• 平均质量: 348.4829
• 单一同位素质量: 348.09661989
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1c(ccs1)C
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1sccc1C)Cc1cccs1
• InChI: InChI=1S/C17H20N2O2S2/c1-12-5-9-23-16(12)17-18-15(13(2)21-17)11-19(6-7-20)10-14-4-3-8-22-14/h3-5,8-9,20H,6-7,10-11H2,1-2H3
• InChIKey: XQFOSVWFLRHIMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7699741
• LogD (pH = 7.4): 3.2150228
• Log P: 3.4001594
• 摩尔折射率: 104.7651 cm^3
• 极化性: 36.543346 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.87
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7