benzyl({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine

• ChemBase编号: 677891
• 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)CC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: CCN(Cc1nc(oc1C)c1ccc(c(c1OC)C)OC)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-6-25(14-18-10-8-7-9-11-18)15-20-17(3)28-23(24-20)19-12-13-21(26-4)16(2)22(19)27-5/h7-13H,6,14-15H2,1-5H3
• InChIKey: MPXGWJWHTARJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine
• IUPAC传统名: benzyl({[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})ethylamine
• 别名: N-benzyl-N-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.309344
• LogD (pH = 7.4): 3.9993694
• Log P: 4.4416976
• 摩尔折射率: 122.368 cm^3
• 极化性: 43.644855 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 4.29
• LOG S: -3.77
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5