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

• ChemBase编号: 635024
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1c(oc(c1CN(Cc1sccc1)CCO)C)c1oc(cc1)C
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(o1)C)Cc1cccs1
• InChI: InChI=1S/C17H20N2O3S/c1-12-5-6-16(21-12)17-18-15(13(2)22-17)11-19(7-8-20)10-14-4-3-9-23-14/h3-6,9,20H,7-8,10-11H2,1-2H3
• InChIKey: MSEXVQYICXJCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[5-methyl-2-(5-methyl-2-furyl)-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): 0.7590167
• LogD (pH = 7.4): 2.1912844
• Log P: 2.3693979
• 摩尔折射率: 100.3746 cm^3
• 极化性: 34.761852 Å^3
• 极化表面积: 62.64 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: 1
• Log P: 2.93
• LOG S: -2.55
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 7