N-[4-({[3-(morpholin-4-yl)propyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 564004
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(CCCNC(=O)COc2ccc(NC(=O)CC)cc2)CCOCC1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C18H27N3O4/c1-2-17(22)20-15-4-6-16(7-5-15)25-14-18(23)19-8-3-9-21-10-12-24-13-11-21/h4-7H,2-3,8-14H2,1H3,(H,19,23)(H,20,22)
• InChIKey: PNJULRXSEUPLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[3-(morpholin-4-yl)propyl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({[3-(morpholin-4-yl)propyl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-(4-{2-[(3-morpholin-4-ylpropyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.004522
• LogD (pH = 7.4): 0.36197972
• Log P: 0.50864136
• Molar Refractivity: 96.7736 cm^3
• Polarizability: 37.018154 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -2.83
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9