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

• ChemBase编号: 431282
• 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(C(c1sccc1)C)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C20H24N2O2S/c1-5-23-18-10-7-6-9-16(18)20-21-17(15(3)24-20)13-22(4)14(2)19-11-8-12-25-19/h6-12,14H,5,13H2,1-4H3
• InChIKey: BWDOMUZRJAFSFM-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)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3734071
• LogD (pH = 7.4): 4.0311403
• Log P: 4.415404
• 摩尔折射率: 112.1723 cm^3
• 极化性: 39.84468 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: 3.91
• LOG S: -3.93
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5