2-(2-aminoethyl)-N-[2-(pyridin-3-yloxy)phenyl]morpholine-4-carboxamide

• ChemBase ID: 788852
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N1CC(OCC1)CCN)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: NCCC1OCCN(C1)C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C18H22N4O3/c19-8-7-15-13-22(10-11-24-15)18(23)21-16-5-1-2-6-17(16)25-14-4-3-9-20-12-14/h1-6,9,12,15H,7-8,10-11,13,19H2,(H,21,23)
• InChIKey: SNDHMSSQBYETPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[2-(pyridin-3-yloxy)phenyl]morpholine-4-carboxamide
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[2-(pyridin-3-yloxy)phenyl]morpholine-4-carboxamide
• Synonyms: 2-(2-aminoethyl)-N-[2-(pyridin-3-yloxy)phenyl]morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.746167
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3464718
• LogD (pH = 7.4): -1.6216321
• Log P: 0.61514634
• Molar Refractivity: 95.0349 cm^3
• Polarizability: 36.4789 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -2.4
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 5