2-benzyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 338885
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: n1c(oc2c1cc(C(=O)N1CCC(N3CCOCC3)CC1)cc2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)Cc1ccccc1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C24H27N3O3/c28-24(27-10-8-20(9-11-27)26-12-14-29-15-13-26)19-6-7-22-21(17-19)25-23(30-22)16-18-4-2-1-3-5-18/h1-7,17,20H,8-16H2
• InChIKey: DNVKEOWARFJNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-benzyl-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-benzyl-5-{[4-(4-morpholinyl)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5087646
• LogD (pH = 7.4): 2.092869
• Log P: 2.383568
• Molar Refractivity: 115.2831 cm^3
• Polarizability: 45.35071 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.96
• LOG S: -3.2
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4