3-(3-hydroxyquinoxalin-2-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide

• ChemBase ID: 398881
• Molecular Formular: C16H17N5O3S
• Molecular Mass: 359.40288
• Monoisotopic Mass: 359.10521043
• SMILES: n1c(noc1CNC(=O)CCc1nc2c(nc1O)cccc2)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C16H17N5O3S/c1-25-9-13-20-15(24-21-13)8-17-14(22)7-6-12-16(23)19-11-5-3-2-4-10(11)18-12/h2-5H,6-9H2,1H3,(H,17,22)(H,19,23)
• InChIKey: AWKYEPOQVVTLSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.017732
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.843698
• LogD (pH = 7.4): 1.8436109
• Log P: 1.8437127
• Molar Refractivity: 93.6088 cm^3
• Polarizability: 36.708508 Å^3
• Polar Surface Area: 114.03 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: 1.09
• LOG S: -2.75
• Polar Surface Area: 114.03 Å^2
• Rotatable Bonds: 7