5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-2-(2-phenylethyl)-1,3-benzoxazole

• ChemBase ID: 587874
• Molecular Formular: C27H24N2O2
• Molecular Mass: 408.49166
• Monoisotopic Mass: 408.18377802
• SMILES: n1c(oc2c1cc(C(=O)N1CC=C(CC1)c1ccccc1)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C27H24N2O2/c30-27(29-17-15-22(16-18-29)21-9-5-2-6-10-21)23-12-13-25-24(19-23)28-26(31-25)14-11-20-7-3-1-4-8-20/h1-10,12-13,15,19H,11,14,16-18H2
• InChIKey: YRXVCWGUEDURIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-2-(2-phenylethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(2-phenylethyl)-1,3-benzoxazole
• Synonyms: 5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-2-(2-phenylethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.18008
• LogD (pH = 7.4): 5.1800814
• Log P: 5.1800814
• Molar Refractivity: 122.8401 cm^3
• Polarizability: 47.736168 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.89
• LOG S: -7.01
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 5