N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 444162
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: n1c(onc1CC)CNC(=O)c1oc(cc1)CSc1ncccn1
• Canonical SMILES: CCc1noc(n1)CNC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C15H15N5O3S/c1-2-12-19-13(23-20-12)8-18-14(21)11-5-4-10(22-11)9-24-15-16-6-3-7-17-15/h3-7H,2,8-9H2,1H3,(H,18,21)
• InChIKey: PYNVLEIPUVSTSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.489246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5674368
• LogD (pH = 7.4): 1.567504
• Log P: 1.5675052
• 摩尔折射率: 90.2935 cm^3
• 极化性: 33.022358 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.12
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7