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

• ChemBase编号: 383043
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: n1c(oc(c1CN1CCSCC1)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(c(o1)C)CN1CCSCC1
• InChI: InChI=1S/C14H18N2O2S/c1-10-3-4-13(17-10)14-15-12(11(2)18-14)9-16-5-7-19-8-6-16/h3-4H,5-9H2,1-2H3
• InChIKey: VSYVPAMNFJRYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}thiomorpholine
• 别名: 4-{[5-methyl-2-(5-methyl-2-furyl)-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): 0.45226178
• LogD (pH = 7.4): 1.6833276
• Log P: 1.7833042
• 摩尔折射率: 87.9399 cm^3
• 极化性: 30.058033 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: 2.5
• LOG S: -2.49
• 极化表面积: 42.41 Å^2
• 可自由旋转的化学键: 3