5-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(propan-2-yl)-1,3-benzoxazole

• ChemBase ID: 553142
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: n1c(oc2c1cc(C(=O)N1CC(c3c(C)cccc3)CCC1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C23H26N2O2/c1-15(2)22-24-20-13-17(10-11-21(20)27-22)23(26)25-12-6-8-18(14-25)19-9-5-4-7-16(19)3/h4-5,7,9-11,13,15,18H,6,8,12,14H2,1-3H3
• InChIKey: ORSIAWPECIZKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-methylphenyl)piperidine-1-carbonyl]-2-(propan-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-isopropyl-5-[3-(2-methylphenyl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-isopropyl-5-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8470078
• LogD (pH = 7.4): 4.847009
• Log P: 4.847009
• Molar Refractivity: 106.9868 cm^3
• Polarizability: 41.961277 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.57
• LOG S: -6.32
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2