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

• ChemBase编号: 462523
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(nc(c(o1)C)CN(C(C)C)CCO)c1cc(c(cc1C)OC)C
• Canonical SMILES: OCCN(C(C)C)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C19H28N2O3/c1-12(2)21(7-8-22)11-17-15(5)24-19(20-17)16-9-14(4)18(23-6)10-13(16)3/h9-10,12,22H,7-8,11H2,1-6H3
• InChIKey: HVWXJDMZSGIUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol
• IUPAC传统名: 2-[isopropyl({[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})amino]ethanol
• 别名: 2-(isopropyl{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.591988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7977219
• LogD (pH = 7.4): 2.5374532
• Log P: 3.11479
• 摩尔折射率: 107.0445 cm^3
• 极化性: 37.58382 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.67
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5