2-{3-[3-(morpholin-4-ylmethyl)phenyl]phenoxy}propanamide

• ChemBase ID: 683064
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(C(Oc1cc(c2cc(CN3CCOCC3)ccc2)ccc1)C)N
• Canonical SMILES: NC(=O)C(Oc1cccc(c1)c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C20H24N2O3/c1-15(20(21)23)25-19-7-3-6-18(13-19)17-5-2-4-16(12-17)14-22-8-10-24-11-9-22/h2-7,12-13,15H,8-11,14H2,1H3,(H2,21,23)
• InChIKey: OAZMJRVJKFMRPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(morpholin-4-ylmethyl)phenyl]phenoxy}propanamide
• IUPAC Traditional name: 2-{3-[3-(morpholin-4-ylmethyl)phenyl]phenoxy}propanamide
• Synonyms: 2-{[3'-(morpholin-4-ylmethyl)biphenyl-3-yl]oxy}propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.391617 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.703353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7270339
• LogD (pH = 7.4): 2.2144663
• Log P: 2.425501
• Molar Refractivity: 97.6753 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: -3.11