4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}thiomorpholine

• ChemBase编号: 581497
• 分子式: C14H18N2OS2
• 平均质量: 294.43552
• 单一同位素质量: 294.08605521
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCSCC1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C14H18N2OS2/c1-10-3-4-13(19-10)14-15-12(11(2)17-14)9-16-5-7-18-8-6-16/h3-4H,5-9H2,1-2H3
• InChIKey: WEIQDEJJOCVYNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.693747
• LogD (pH = 7.4): 2.8623457
• Log P: 2.946505
• 摩尔折射率: 92.3455 cm^3
• 极化性: 31.84598 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.22
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3