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

• ChemBase编号: 756476
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)CCO
• InChI: InChI=1S/C21H24N2O3/c1-16-20(15-23(11-13-24)12-14-25)22-21(26-16)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,24-25H,11-15H2,1H3
• InChIKey: XZHCSHTVERIFQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2,2'-({[2-(4-biphenylyl)-5-methyl-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): 0.80602086
• LogD (pH = 7.4): 2.2466748
• Log P: 2.4293587
• 摩尔折射率: 112.76 cm^3
• 极化性: 41.296127 Å^3
• 极化表面积: 69.73 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -2.98
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8