3-[(3-methylfuran-2-yl)formamido]-N-(naphthalen-1-yl)propanamide

• ChemBase ID: 741126
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(C(=O)NCCC(=O)Nc2c3c(ccc2)cccc3)c(cco1)C
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)CCNC(=O)c1occc1C
• InChI: InChI=1S/C19H18N2O3/c1-13-10-12-24-18(13)19(23)20-11-9-17(22)21-16-8-4-6-14-5-2-3-7-15(14)16/h2-8,10,12H,9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: ASSMWPJBKKYIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylfuran-2-yl)formamido]-N-(naphthalen-1-yl)propanamide
• IUPAC Traditional name: 3-[(3-methylfuran-2-yl)formamido]-N-(naphthalen-1-yl)propanamide
• Synonyms: 3-methyl-N-[3-(1-naphthylamino)-3-oxopropyl]-2-furamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.385485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.760005
• LogD (pH = 7.4): 2.7600045
• Log P: 2.760005
• Molar Refractivity: 92.9767 cm^3
• Polarizability: 35.61265 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.1
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5