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

• ChemBase编号: 524213
• 分子式: C15H15N5O4S
• 平均质量: 361.3757
• 单一同位素质量: 361.08447499
• SMILES: c1(nonc1C)OCCNC(=O)c1oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCCOc1nonc1C
• InChI: InChI=1S/C15H15N5O4S/c1-10-14(20-24-19-10)22-8-7-16-13(21)12-4-3-11(23-12)9-25-15-17-5-2-6-18-15/h2-6H,7-9H2,1H3,(H,16,21)
• InChIKey: KLVGUGJGMWFEOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.83474416
• LogD (pH = 7.4): 0.83481205
• Log P: 0.834813
• 摩尔折射率: 92.3143 cm^3
• 极化性: 33.762486 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.31
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 8