3-[(butan-2-yl)amino]-N-(naphthalen-1-yl)propanamide

• ChemBase ID: 729869
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: c1(NC(=O)CCNC(CC)C)c2c(ccc1)cccc2
• Canonical SMILES: CCC(NCCC(=O)Nc1cccc2c1cccc2)C
• InChI: InChI=1S/C17H22N2O/c1-3-13(2)18-12-11-17(20)19-16-10-6-8-14-7-4-5-9-15(14)16/h4-10,13,18H,3,11-12H2,1-2H3,(H,19,20)
• InChIKey: RSFULAPJBJZFDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(butan-2-yl)amino]-N-(naphthalen-1-yl)propanamide
• IUPAC Traditional name: N-(naphthalen-1-yl)-3-(sec-butylamino)propanamide
• Synonyms: 3-(sec-butylamino)-N-1-naphthylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416836
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.025974527
• LogD (pH = 7.4): 0.7724426
• Log P: 3.2418015
• Molar Refractivity: 83.8963 cm^3
• Polarizability: 33.530262 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.44
• LOG S: -4.11
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6