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

• ChemBase编号: 519450
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16(2)24(13-14-25)15-21-17(3)26-22(23-21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,16,25H,13-15H2,1-3H3
• InChIKey: CHVWMSPMCIIYOG-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}(propan-2-yl)amino)ethan-1-ol
• IUPAC传统名: 2-[isopropyl({[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-[{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.591988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5794702
• LogD (pH = 7.4): 3.3184202
• Log P: 3.8928437
• 摩尔折射率: 115.6351 cm^3
• 极化性: 42.565544 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: 4.18
• LOG S: -3.5
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6