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

• ChemBase编号: 580430
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(nc(c(o1)C)CN(Cc1ccccc1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1ccccc1)C
• InChI: InChI=1S/C21H24N2O2/c1-4-24-20-13-9-8-12-18(20)21-22-19(16(2)25-21)15-23(3)14-17-10-6-5-7-11-17/h5-13H,4,14-15H2,1-3H3
• InChIKey: NLXAKALIBPONIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.212822
• LogD (pH = 7.4): 3.7960963
• Log P: 4.085947
• 摩尔折射率: 110.8636 cm^3
• 极化性: 39.380936 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 3.73
• LOG S: -3.65
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5