N-[(4-phenylmorpholin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 774189
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(noc(c1)CCC)C(=O)NCC1CN(c2ccccc2)CCO1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-2-6-15-11-17(20-24-15)18(22)19-12-16-13-21(9-10-23-16)14-7-4-3-5-8-14/h3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,19,22)
• InChIKey: KQWQUXRPBLQPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenylmorpholin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(4-phenylmorpholin-2-yl)methyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(4-phenyl-2-morpholinyl)methyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.381801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7156014
• LogD (pH = 7.4): 2.7156372
• Log P: 2.7156417
• Molar Refractivity: 92.6401 cm^3
• Polarizability: 34.52829 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.86
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 6