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

• ChemBase编号: 452378
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)CCO)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(c(c1C)C)OC)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-16-17(2)22(27-4)11-10-20(16)23-24-21(18(3)28-23)15-25(12-13-26)14-19-8-6-5-7-9-19/h5-11,26H,12-15H2,1-4H3
• InChIKey: DBVXVDAZTUNOIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.336055
• LogD (pH = 7.4): 3.8420515
• Log P: 4.06588
• 摩尔折射率: 122.4897 cm^3
• 极化性: 43.5028 Å^3
• 极化表面积: 58.73 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: 1
• Log P: 3.84
• LOG S: -3.6
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7