3-[2-(methylamino)acetamido]-N-(naphthalen-1-yl)propanamide

• ChemBase ID: 850392
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(NC(=O)CCNC(=O)CNC)c2c(ccc1)cccc2
• Canonical SMILES: CNCC(=O)NCCC(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C16H19N3O2/c1-17-11-16(21)18-10-9-15(20)19-14-8-4-6-12-5-2-3-7-13(12)14/h2-8,17H,9-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: OUZQWCRFWSULKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methylamino)acetamido]-N-(naphthalen-1-yl)propanamide
• IUPAC Traditional name: 3-[2-(methylamino)acetamido]-N-(naphthalen-1-yl)propanamide
• Synonyms: N-methylglycyl-N~1~-1-naphthyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413636
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1305687
• LogD (pH = 7.4): -0.5741125
• Log P: 0.840613
• Molar Refractivity: 83.0084 cm^3
• Polarizability: 32.82461 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.85
• LOG S: -2.01
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6