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

• ChemBase编号: 859023
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: n1c(c(oc1c1sccc1)C)CN(C(c1nc(cs1)C)C)C
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C16H19N3OS2/c1-10-9-22-16(17-10)11(2)19(4)8-13-12(3)20-15(18-13)14-6-5-7-21-14/h5-7,9,11H,8H2,1-4H3
• InChIKey: HLPUBCIIOJGKGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-N-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.381381
• LogD (pH = 7.4): 3.0737298
• Log P: 3.0960522
• 摩尔折射率: 100.1625 cm^3
• 极化性: 35.048016 Å^3
• 极化表面积: 42.16 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: 3.02
• LOG S: -3.09
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5