N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase ID: 579960
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: n1c(sc2c1CCC2)CCNC(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C19H20N4O2S/c24-17(20-11-10-18-22-14-6-3-7-16(14)26-18)9-8-15-19(25)23-13-5-2-1-4-12(13)21-15/h1-2,4-5H,3,6-11H2,(H,20,24)(H,23,25)
• InChIKey: DMLORCGGOSSATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide
• Synonyms: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6696122
• LogD (pH = 7.4): 2.6703143
• Log P: 2.670423
• Molar Refractivity: 98.1914 cm^3
• Polarizability: 39.080326 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -4.5
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 6