N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 412523
• Molecular Formular: C19H19N3O5S
• Molecular Mass: 401.43626
• Monoisotopic Mass: 401.10454172
• SMILES: S1(=O)(=O)CC(CNC(=O)c2nc(oc2)COc2c3ncccc3ccc2)CC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H19N3O5S/c23-19(21-9-13-6-8-28(24,25)12-13)15-10-27-17(22-15)11-26-16-5-1-3-14-4-2-7-20-18(14)16/h1-5,7,10,13H,6,8-9,11-12H2,(H,21,23)
• InChIKey: GGBCYQSOKJYEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213785
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.06963429
• LogD (pH = 7.4): 0.07054145
• Log P: 0.07055901
• Molar Refractivity: 100.6428 cm^3
• Polarizability: 40.571915 Å^3
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.2
• LOG S: -2.41
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 6