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

• ChemBase编号: 822982
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: c1(nc(c(o1)C)CN(C(c1sccc1)C)C)c1cocc1
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1ccoc1)C)c1cccs1
• InChI: InChI=1S/C16H18N2O2S/c1-11(15-5-4-8-21-15)18(3)9-14-12(2)20-16(17-14)13-6-7-19-10-13/h4-8,10-11H,9H2,1-3H3
• InChIKey: UWEOFFYBTAMWLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[2-(3-furyl)-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3173778
• LogD (pH = 7.4): 2.974002
• Log P: 3.3565125
• 摩尔折射率: 93.4739 cm^3
• 极化性: 32.357883 Å^3
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.47
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 5