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

• ChemBase编号: 742927
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1c(OCC)cccc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccccc1OCC)Cc1cccs1
• InChI: InChI=1S/C20H24N2O3S/c1-3-24-19-9-5-4-8-17(19)20-21-18(15(2)25-20)14-22(10-11-23)13-16-7-6-12-26-16/h4-9,12,23H,3,10-11,13-14H2,1-2H3
• InChIKey: VBKDCQSRMDDZFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.92
• 极化表面积: 58.73 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.591819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6661257
• LogD (pH = 7.4): 3.1190765
• Log P: 3.3087265
• 摩尔折射率: 114.0458 cm^3
• 极化性: 40.463627 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 9