N-[3-({[2-(morpholin-4-yl)ethyl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 362069
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(CCNC(=O)COc2cc(NC(=O)CC)ccc2)CCOCC1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCN1CCOCC1
• InChI: InChI=1S/C17H25N3O4/c1-2-16(21)19-14-4-3-5-15(12-14)24-13-17(22)18-6-7-20-8-10-23-11-9-20/h3-5,12H,2,6-11,13H2,1H3,(H,18,22)(H,19,21)
• InChIKey: KHJLUJGSEIESJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22737847
• LogD (pH = 7.4): 0.42866102
• Log P: 0.4486816
• Molar Refractivity: 91.9082 cm^3
• Polarizability: 35.18313 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.61
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8