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

• ChemBase编号: 364051
• 分子式: C13H18N2O3S
• 平均质量: 282.35862
• 单一同位素质量: 282.10381345
• SMILES: c1(nc(c(o1)C)CN(CCO)CCO)c1cscc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cscc1)CCO
• InChI: InChI=1S/C13H18N2O3S/c1-10-12(8-15(3-5-16)4-6-17)14-13(18-10)11-2-7-19-9-11/h2,7,9,16-17H,3-6,8H2,1H3
• InChIKey: BYFTXKLIBYEZOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.052444
• LogD (pH = 7.4): 0.3828362
• Log P: 0.56257534
• 摩尔折射率: 84.7296 cm^3
• 极化性: 29.016157 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.29
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7