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

• ChemBase编号: 863971
• 分子式: C22H22N2O2S
• 平均质量: 378.48728
• 单一同位素质量: 378.14019895
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1c2c(ccc1)cccc2
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1cccc2c1cccc2)Cc1cccs1
• InChI: InChI=1S/C22H22N2O2S/c1-16-21(15-24(11-12-25)14-18-8-5-13-27-18)23-22(26-16)20-10-4-7-17-6-2-3-9-19(17)20/h2-10,13,25H,11-12,14-15H2,1H3
• InChIKey: MESSVQZCQVCJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[5-methyl-2-(1-naphthyl)-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): 2.4474716
• LogD (pH = 7.4): 3.9060934
• Log P: 4.0990667
• 摩尔折射率: 119.2842 cm^3
• 极化性: 43.635666 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -3.55
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7