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

• ChemBase编号: 392000
• 分子式: C14H18N2OS2
• 平均质量: 294.43552
• 单一同位素质量: 294.08605521
• SMILES: c1(nc(c(o1)C)CN1CCSCC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCSCC1)c1sccc1C
• InChI: InChI=1S/C14H18N2OS2/c1-10-3-6-19-13(10)14-15-12(11(2)17-14)9-16-4-7-18-8-5-16/h3,6H,4-5,7-9H2,1-2H3
• InChIKey: DUZCMCJBALTISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[5-methyl-2-(3-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): 1.5431224
• LogD (pH = 7.4): 2.726436
• Log P: 2.8140657
• 摩尔折射率: 92.3304 cm^3
• 极化性: 31.84196 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: 2.94
• LOG S: -3.08
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3