N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide

• ChemBase ID: 227478
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1cc(oc1CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2)c1ccccc1
• Canonical SMILES: O=C(CCc1ncc(o1)c1ccccc1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H29N3O2/c26-21(23-15-18-9-6-14-25-13-5-4-10-19(18)25)11-12-22-24-16-20(27-22)17-7-2-1-3-8-17/h1-3,7-8,16,18-19H,4-6,9-15H2,(H,23,26)/t18-,19+/m0/s1
• InChIKey: ILVGJMCPDZFZOX-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide

Database IDs

• PubChem SID: 164283388
• PubChem CID: 71754609

CALCULATED PROPERTIES

• Acid pKa: 15.664765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0871086
• LogD (pH = 7.4): 0.2324787
• Log P: 2.2861214
• Molar Refractivity: 105.8165 cm^3
• Polarizability: 42.491745 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds