N-[3-(morpholin-4-yl)propyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 535903
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCCCN1CCOCC1
• InChI: InChI=1S/C21H24N4O4/c26-21(23-8-3-9-25-10-12-27-13-11-25)18-14-17(29-24-18)15-28-19-6-1-4-16-5-2-7-22-20(16)19/h1-2,4-7,14H,3,8-13,15H2,(H,23,26)
• InChIKey: AZBAWGWMZAYLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(morpholin-4-yl)propyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(morpholin-4-yl)propyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(4-morpholinyl)propyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179944
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.06379908
• LogD (pH = 7.4): 1.194831
• Log P: 1.3025193
• Molar Refractivity: 107.9367 cm^3
• Polarizability: 42.26543 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.2
• LOG S: -3.34
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 8