N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase ID: 578891
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: n1nc(sc1CNC(=O)CCc1nc2c(nc1O)cccc2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C16H17N5O2S/c1-2-14-20-21-15(24-14)9-17-13(22)8-7-12-16(23)19-11-6-4-3-5-10(11)18-12/h3-6H,2,7-9H2,1H3,(H,17,22)(H,19,23)
• InChIKey: MVHPSGUWIPLNRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033196
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3592067
• LogD (pH = 7.4): 1.3591235
• Log P: 1.3592231
• Molar Refractivity: 90.2869 cm^3
• Polarizability: 35.36455 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.23
• LOG S: -2.75
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 6