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

• ChemBase编号: 430791
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: c1(nc(c(o1)C)CN(Cc1c(ccs1)C)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1sccc1C)C
• InChI: InChI=1S/C20H24N2O2S/c1-5-23-18-9-7-6-8-16(18)20-21-17(15(3)24-20)12-22(4)13-19-14(2)10-11-25-19/h6-11H,5,12-13H2,1-4H3
• InChIKey: JKIXYAYEIOZTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.460617
• LogD (pH = 7.4): 4.1220455
• Log P: 4.51225
• 摩尔折射率: 112.7947 cm^3
• 极化性: 39.7602 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: 4.05
• LOG S: -4.1
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5