N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 391033
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H30N4O3/c24-19(17-12-16(26-21-17)14-22-8-10-25-11-9-22)20-13-15-4-3-7-23-6-2-1-5-18(15)23/h12,15,18H,1-11,13-14H2,(H,20,24)/t15-,18+/m0/s1
• InChIKey: OLMIXKJRFQDYMA-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-(morpholin-4-ylmethyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.213485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.617144
• LogD (pH = 7.4): -1.0265015
• Log P: 0.87995213
• Molar Refractivity: 100.5803 cm^3
• Polarizability: 38.36093 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.31
• LOG S: -2.89
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5