{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})amine

• ChemBase编号: 412247
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1c(onc1CNCc1oc(Sc2ncccn2)cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)CNCc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C16H17N5O3S/c1-3-12(22-8-1)15-20-13(21-24-15)10-17-9-11-4-5-14(23-11)25-16-18-6-2-7-19-16/h2,4-7,12,17H,1,3,8-10H2
• InChIKey: XLNXKYVJZRJZGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})amine
• IUPAC传统名: {[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})amine
• 别名: 1-[5-(pyrimidin-2-ylthio)-2-furyl]-N-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8752105
• LogD (pH = 7.4): 2.040336
• Log P: 2.0429056
• 摩尔折射率: 93.1644 cm^3
• 极化性: 35.387226 Å^3
• 极化表面积: 99.1 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: 8
• 质子供体: 1
• Log P: -0.34
• LOG S: -1.84
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 7