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

• ChemBase编号: 691530
• 分子式: C16H18N2O2S2
• 平均质量: 334.45632
• 单一同位素质量: 334.08096983
• SMILES: n1c(oc(c1CN(Cc1sccc1)CCO)C)c1sccc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cccs1)Cc1cccs1
• InChI: InChI=1S/C16H18N2O2S2/c1-12-14(17-16(20-12)15-5-3-9-22-15)11-18(6-7-19)10-13-4-2-8-21-13/h2-5,8-9,19H,6-7,10-11H2,1H3
• InChIKey: JPKJPVGMKKWJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[5-methyl-2-(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): 1.2583163
• LogD (pH = 7.4): 2.7022355
• Log P: 2.886738
• 摩尔折射率: 99.7239 cm^3
• 极化性: 34.790745 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: 2.94
• LOG S: -2.44
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7