4-[(4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}furan-2-yl)methyl]morpholine

• ChemBase编号: 781244
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: n1c(c2cc(oc2)CN2CCOCC2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C13H17N3O3S/c1-20-9-12-14-13(19-15-12)10-6-11(18-8-10)7-16-2-4-17-5-3-16/h6,8H,2-5,7,9H2,1H3
• InChIKey: GICUIIBYIDAMMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}furan-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}furan-2-yl)methyl]morpholine
• 别名: 4-[(4-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-furyl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.804452
• LogD (pH = 7.4): 1.575613
• Log P: 1.6036896
• 摩尔折射率: 88.8884 cm^3
• 极化性: 30.068892 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.72
• LOG S: -0.96
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5