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

• ChemBase编号: 552573
• 分子式: C13H16N2O2S
• 平均质量: 264.34334
• 单一同位素质量: 264.09324876
• SMILES: c1(nc(c(o1)C)CN1CCSCC1)c1cocc1
• Canonical SMILES: Cc1oc(nc1CN1CCSCC1)c1cocc1
• InChI: InChI=1S/C13H16N2O2S/c1-10-12(8-15-3-6-18-7-4-15)14-13(17-10)11-2-5-16-9-11/h2,5,9H,3-4,6-8H2,1H3
• InChIKey: FMXHTXADNBZHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[2-(furan-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[2-(3-furyl)-5-methyl-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): 0.25603068
• LogD (pH = 7.4): 1.5459113
• Log P: 1.6637417
• 摩尔折射率: 82.9127 cm^3
• 极化性: 28.289576 Å^3
• 极化表面积: 42.41 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.57
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3