3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

• ChemBase ID: 677708
• Molecular Formular: C15H17N5O4S
• Molecular Mass: 363.39158
• Monoisotopic Mass: 363.10012505
• SMILES: n1c(noc1COC)CNC(=O)Nc1cc2oc(nc2cc1)SCC
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1ccc2c(c1)oc(n2)SCC
• InChI: InChI=1S/C15H17N5O4S/c1-3-25-15-18-10-5-4-9(6-11(10)23-15)17-14(21)16-7-12-19-13(8-22-2)24-20-12/h4-6H,3,7-8H2,1-2H3,(H2,16,17,21)
• InChIKey: WFJZMOSSBMZXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• IUPAC Traditional name: 3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]-1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea
• Synonyms: N-[2-(ethylthio)-1,3-benzoxazol-6-yl]-N'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.894018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.326511
• LogD (pH = 7.4): 2.3265097
• Log P: 2.326511
• Molar Refractivity: 93.823 cm^3
• Polarizability: 35.757725 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.81
• LOG S: -3.4
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 7