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

• ChemBase ID: 524213
• Molecular Formular: C15H15N5O4S
• Molecular Mass: 361.3757
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898011
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.83474416
• LogD (pH = 7.4): 0.83481205
• Log P: 0.834813
• Molar Refractivity: 92.3143 cm^3
• Polarizability: 33.762486 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.72
• LOG S: -3.31
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 8