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

• ChemBase编号: 684916
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1c(noc1CN1CCSCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCSCC1
• InChI: InChI=1S/C14H17N3O2S/c1-18-12-4-2-11(3-5-12)14-15-13(19-16-14)10-17-6-8-20-9-7-17/h2-5H,6-10H2,1H3
• InChIKey: HQYPJVGCHDPZMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2727199
• LogD (pH = 7.4): 2.304884
• Log P: 2.362812
• 摩尔折射率: 91.7782 cm^3
• 极化性: 31.296108 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.55
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3