N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxamide

• ChemBase ID: 228159
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(onc1)c1ccc(cc1)OC)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1)c1oncc1C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27N3O3/c1-26-17-9-7-15(8-10-17)20-18(14-23-27-20)21(25)22-13-16-5-4-12-24-11-3-2-6-19(16)24/h7-10,14,16,19H,2-6,11-13H2,1H3,(H,22,25)/t16-,19+/m0/s1
• InChIKey: IBAOTBJYHGJRGE-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxamide

Database IDs

• PubChem SID: 164284069
• PubChem CID: 71755275

CALCULATED PROPERTIES

• Acid pKa: 13.877949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0750945
• LogD (pH = 7.4): 0.33268207
• Log P: 2.2607596
• Molar Refractivity: 104.9345 cm^3
• Polarizability: 41.10622 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds