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

• ChemBase编号: 429808
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1c(cc(cc1)OC)OC
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1OC)OC)Cc1cccs1
• InChI: InChI=1S/C20H24N2O4S/c1-14-18(13-22(8-9-23)12-16-5-4-10-27-16)21-20(26-14)17-7-6-15(24-2)11-19(17)25-3/h4-7,10-11,23H,8-9,12-13H2,1-3H3
• InChIKey: TXBINBJHKFUOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-(2,4-dimethoxyphenyl)-5-methyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1486593
• LogD (pH = 7.4): 2.6034987
• Log P: 2.7942474
• 摩尔折射率: 115.7604 cm^3
• 极化性: 41.148808 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.38
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7