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

• ChemBase编号: 864242
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: n1c(oc(c1CN(CCc1c(ncs1)C)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)CCc1scnc1C
• InChI: InChI=1S/C16H19N3OS2/c1-11-14(22-10-17-11)6-7-19(3)9-13-12(2)20-16(18-13)15-5-4-8-21-15/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: JGAZXWAHAOHZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-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): 0.5942393
• LogD (pH = 7.4): 2.3258495
• Log P: 2.8752222
• 摩尔折射率: 100.9911 cm^3
• 极化性: 34.968727 Å^3
• 极化表面积: 42.16 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: 2.97
• LOG S: -3.16
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6