6-[(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methoxy]quinoline

• ChemBase ID: 668769
• Molecular Formular: C21H17N3O3S
• Molecular Mass: 391.44298
• Monoisotopic Mass: 391.09906242
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1coc(n1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H17N3O3S/c25-21(24-8-5-19-15(11-24)6-9-28-19)18-12-27-20(23-18)13-26-16-3-4-17-14(10-16)2-1-7-22-17/h1-4,6-7,9-10,12H,5,8,11,13H2
• InChIKey: YKUGJCQLTJAFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methoxy]quinoline
• IUPAC Traditional name: 6-[(4-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-oxazol-2-yl)methoxy]quinoline
• Synonyms: 6-{[4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1,3-oxazol-2-yl]methoxy}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0217543
• LogD (pH = 7.4): 3.0731456
• Log P: 3.0738459
• Molar Refractivity: 104.5138 cm^3
• Polarizability: 40.910534 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.75
• LOG S: -4.46
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4