4-phenyl-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 866080
• Molecular Formular: C26H26N2O3
• Molecular Mass: 414.49624
• Monoisotopic Mass: 414.1943427
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C26H26N2O3/c29-26(28-14-12-21(13-15-28)19-6-2-1-3-7-19)25-17-24(31-27-25)18-30-23-11-10-20-8-4-5-9-22(20)16-23/h1-3,6-7,10-12,16-17H,4-5,8-9,13-15,18H2
• InChIKey: CENMNYPPFUVIRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-phenyl-1-{5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carbonyl}-3,6-dihydro-2H-pyridine
• Synonyms: 4-phenyl-1-({5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolyl}carbonyl)-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1209416
• LogD (pH = 7.4): 5.1209416
• Log P: 5.1209416
• Molar Refractivity: 121.9169 cm^3
• Polarizability: 45.64566 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.86
• LOG S: -6.93
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5