2-ethyl-N-{2-[3-(morpholin-4-ylmethyl)phenoxy]propyl}butanamide

• ChemBase ID: 825727
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: C(=O)(NCC(Oc1cc(CN2CCOCC2)ccc1)C)C(CC)CC
• Canonical SMILES: CCC(C(=O)NCC(Oc1cccc(c1)CN1CCOCC1)C)CC
• InChI: InChI=1S/C20H32N2O3/c1-4-18(5-2)20(23)21-14-16(3)25-19-8-6-7-17(13-19)15-22-9-11-24-12-10-22/h6-8,13,16,18H,4-5,9-12,14-15H2,1-3H3,(H,21,23)
• InChIKey: YSHXTAHFDOEIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{2-[3-(morpholin-4-ylmethyl)phenoxy]propyl}butanamide
• IUPAC Traditional name: 2-ethyl-N-{2-[3-(morpholin-4-ylmethyl)phenoxy]propyl}butanamide
• Synonyms: 2-ethyl-N-{2-[3-(4-morpholinylmethyl)phenoxy]propyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.703333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9519433
• LogD (pH = 7.4): 3.0417192
• Log P: 3.109568
• Molar Refractivity: 100.3542 cm^3
• Polarizability: 39.479973 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -2.51
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7