2-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}-1,3-benzoxazole

• ChemBase ID: 555928
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H21N3O3/c1-12(2)17-10-15(21-25-17)19(23)22-9-5-6-13(11-22)18-20-14-7-3-4-8-16(14)24-18/h3-4,7-8,10,12-13H,5-6,9,11H2,1-2H3
• InChIKey: HTGJBISCQSOLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0039837
• LogD (pH = 7.4): 3.0039845
• Log P: 3.0039845
• Molar Refractivity: 92.8931 cm^3
• Polarizability: 36.1737 Å^3
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -3.19
• Polar Surface Area: 72.37 Å^2
• Rotatable Bonds: 3