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

• ChemBase编号: 722429
• 分子式: C24H24N2O2S
• 平均质量: 404.52456
• 单一同位素质量: 404.15584902
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C24H24N2O2S/c1-18-23(17-26(13-14-27)16-22-8-5-15-29-22)25-24(28-18)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h2-12,15,27H,13-14,16-17H2,1H3
• InChIKey: ZKPGLHADASHESG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}(thiophen-2-ylmethyl)amino)ethanol
• 别名: 2-[{[2-(4-biphenylyl)-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): 3.100386
• LogD (pH = 7.4): 4.562037
• Log P: 4.7568154
• 摩尔折射率: 127.9702 cm^3
• 极化性: 47.086002 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -4.3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 8