5-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 371537
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: n1c(c2oc(c(c2)CSCCCC)C)onc1C1COCC1
• Canonical SMILES: CCCCSCc1cc(oc1C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H22N2O3S/c1-3-4-7-22-10-13-8-14(20-11(13)2)16-17-15(18-21-16)12-5-6-19-9-12/h8,12H,3-7,9-10H2,1-2H3
• InChIKey: RYZPHHCBXGLPFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-yl}-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-{4-[(butylthio)methyl]-5-methyl-2-furyl}-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5703566
• LogD (pH = 7.4): 3.5703566
• Log P: 3.5703566
• 摩尔折射率: 99.3547 cm^3
• 极化性: 33.898266 Å^3
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.04
• 极化表面积: 61.29 Å^2
• 可自由旋转的化学键: 7