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

• ChemBase编号: 333174
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: c1(nc(c(o1)C)CN(C(c1sccc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(c(o1)C)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C19H22N2O2S/c1-13(18-10-7-11-24-18)21(3)12-16-14(2)23-19(20-16)15-8-5-6-9-17(15)22-4/h5-11,13H,12H2,1-4H3
• InChIKey: OENNLJDGECPPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[2-(2-methoxyphenyl)-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): 2.0165334
• LogD (pH = 7.4): 3.6742918
• Log P: 4.0585957
• 摩尔折射率: 107.4237 cm^3
• 极化性: 38.002003 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.47
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5