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

• ChemBase编号: 473837
• 分子式: C18H19ClN2O2S
• 平均质量: 362.87366
• 单一同位素质量: 362.08557654
• SMILES: c1(nc(c(o1)C)CN(Cc1sccc1)CCO)c1c(Cl)cccc1
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccccc1Cl)Cc1cccs1
• InChI: InChI=1S/C18H19ClN2O2S/c1-13-17(12-21(8-9-22)11-14-5-4-10-24-14)20-18(23-13)15-6-2-3-7-16(15)19/h2-7,10,22H,8-9,11-12H2,1H3
• InChIKey: NXEOLBWVSPMBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-(2-chlorophenyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0683973
• LogD (pH = 7.4): 3.5230153
• Log P: 3.7136345
• 摩尔折射率: 107.6388 cm^3
• 极化性: 37.99139 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: 3.53
• LOG S: -3.02
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7