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

• ChemBase编号: 506934
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: c1(nc(c(o1)C)CN(C(c1nc(cs1)C)C)C)c1cscc1
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1nc(oc1C)c1cscc1
• InChI: InChI=1S/C16H19N3OS2/c1-10-8-22-16(17-10)11(2)19(4)7-14-12(3)20-15(18-14)13-5-6-21-9-13/h5-6,8-9,11H,7H2,1-4H3
• InChIKey: YRCFMZAXHNAIDY-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-3-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-3-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-methyl-1-(4-methyl-1,3-thiazol-2-yl)-N-{[5-methyl-2-(3-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): 2.3680182
• LogD (pH = 7.4): 3.0759695
• Log P: 3.0993462
• 摩尔折射率: 100.3784 cm^3
• 极化性: 35.040695 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: 2.81
• LOG S: -3.18
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5