2-[(quinolin-8-yloxy)methyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 544440
• Molecular Formular: C17H15N7O3
• Molecular Mass: 365.3461
• Monoisotopic Mass: 365.12363738
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C17H15N7O3/c1-10(16-21-23-24-22-16)19-17(25)12-8-27-14(20-12)9-26-13-6-2-4-11-5-3-7-18-15(11)13/h2-8,10H,9H2,1H3,(H,19,25)(H,21,22,23,24)
• InChIKey: XWZIVXFHHDLVQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(quinolin-8-yloxy)methyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(quinolin-8-yloxy)methyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(quinolin-8-yloxy)methyl]-N-[1-(1H-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0509152
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.44475403
• LogD (pH = 7.4): -0.8090296
• Log P: 0.55271465
• Molar Refractivity: 95.3887 cm^3
• Polarizability: 36.27156 Å^3
• Polar Surface Area: 131.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.87
• LOG S: -2.42
• Polar Surface Area: 131.71 Å^2
• Rotatable Bonds: 6