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

• ChemBase编号: 702265
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(nc(c(o1)C)CN(Cc1n(ccn1)CC)C)c1c(ccs1)C
• Canonical SMILES: CCn1ccnc1CN(Cc1nc(oc1C)c1sccc1C)C
• InChI: InChI=1S/C17H22N4OS/c1-5-21-8-7-18-15(21)11-20(4)10-14-13(3)22-17(19-14)16-12(2)6-9-23-16/h6-9H,5,10-11H2,1-4H3
• InChIKey: DRPHNMXLCOUVCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0565276
• LogD (pH = 7.4): 2.6900933
• Log P: 2.7125604
• 摩尔折射率: 103.51 cm^3
• 极化性: 35.83546 Å^3
• 极化表面积: 47.09 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: 3.14
• LOG S: -3.28
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6