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

• ChemBase ID: 422817
• Molecular Formular: C26H22N2O2
• Molecular Mass: 394.46508
• Monoisotopic Mass: 394.16812795
• SMILES: n1c(oc2c1cc(C(=O)N1CC=C(CC1)c1ccccc1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C26H22N2O2/c29-26(28-15-13-21(14-16-28)20-9-5-2-6-10-20)22-11-12-24-23(18-22)27-25(30-24)17-19-7-3-1-4-8-19/h1-13,18H,14-17H2
• InChIKey: WQPRFGKRTLWORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7355123
• LogD (pH = 7.4): 4.7355127
• Log P: 4.7355127
• Molar Refractivity: 118.2391 cm^3
• Polarizability: 45.966316 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.51
• LOG S: -6.54
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4