benzyl({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 449136
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN(Cc1ccccc1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-19(14-23(2)13-16-8-6-5-7-9-16)22-21(26-15)18-11-10-17(24-3)12-20(18)25-4/h5-12H,13-14H2,1-4H3
• InChIKey: ZSCWGFUIBPPZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: benzyl({[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: N-benzyl-1-[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6951028
• LogD (pH = 7.4): 3.279977
• Log P: 3.571468
• 摩尔折射率: 112.5782 cm^3
• 极化性: 40.033035 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 3.26
• LOG S: -2.96
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5