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

• ChemBase编号: 531596
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: c1(nc(c(o1)C)CN(CCO)CCO)c1c(ccs1)C
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1sccc1C)CCO
• InChI: InChI=1S/C14H20N2O3S/c1-10-3-8-20-13(10)14-15-12(11(2)19-14)9-16(4-6-17)5-7-18/h3,8,17-18H,4-7,9H2,1-2H3
• InChIKey: FYTUXYVHHAAXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)({[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2,2'-({[5-methyl-2-(3-methyl-2-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): -0.5223121
• LogD (pH = 7.4): 0.89989144
• Log P: 1.0727029
• 摩尔折射率: 89.5549 cm^3
• 极化性: 30.774109 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: 1.26
• LOG S: -1.29
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7