5-(phenoxymethyl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 481465
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c27-23(21-16-20(29-25-21)17-28-19-10-2-1-3-11-19)24-13-7-15-26-14-6-9-18-8-4-5-12-22(18)26/h1-5,8,10-12,16H,6-7,9,13-15,17H2,(H,24,27)
• InChIKey: RVDMGDBJEPTQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenoxymethyl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-5-(phenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-5-(phenoxymethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179943
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.447641
• LogD (pH = 7.4): 3.733738
• Log P: 3.7389426
• Molar Refractivity: 113.35 cm^3
• Polarizability: 42.241302 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.58
• LOG S: -6.38
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 8