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

• ChemBase编号: 350013
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(nc(c(o1)C)CN(C(c1sccc1)C)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN(C(c1cccs1)C)C
• InChI: InChI=1S/C21H26N2O2S/c1-13-14(2)19(24-6)10-9-17(13)21-22-18(16(4)25-21)12-23(5)15(3)20-8-7-11-26-20/h7-11,15H,12H2,1-6H3
• InChIKey: JWRSAEJCQYOLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[2-(4-methoxy-2,3-dimethylphenyl)-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): 3.025935
• LogD (pH = 7.4): 4.6903367
• Log P: 5.0854383
• 摩尔折射率: 117.5061 cm^3
• 极化性: 41.525826 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -4.25
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5