3-(3-hydroxyquinoxalin-2-yl)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one

• ChemBase ID: 852251
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: N1(C(=O)CCc2nc3c(nc2O)cccc3)Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H17N3O2S/c22-17(21-9-7-16-12(11-21)8-10-24-16)6-5-15-18(23)20-14-4-2-1-3-13(14)19-15/h1-4,8,10H,5-7,9,11H2,(H,20,23)
• InChIKey: ZCIANBTXPPNHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}propan-1-one
• Synonyms: 3-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-2-quinoxalinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8638413
• LogD (pH = 7.4): 2.8637576
• Log P: 2.863856
• Molar Refractivity: 91.7677 cm^3
• Polarizability: 36.428196 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.4
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3