(2S)-2-({[3-(5-methylfuran-2-yl)phenyl]methyl}amino)propanamide

• ChemBase ID: 657787
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: c1(oc(cc1)C)c1cc(CN[C@H](C(=O)N)C)ccc1
• Canonical SMILES: NC(=O)[C@@H](NCc1cccc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C15H18N2O2/c1-10-6-7-14(19-10)13-5-3-4-12(8-13)9-17-11(2)15(16)18/h3-8,11,17H,9H2,1-2H3,(H2,16,18)/t11-/m0/s1
• InChIKey: MPVQRTFUNZQQLJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[3-(5-methylfuran-2-yl)phenyl]methyl}amino)propanamide
• IUPAC Traditional name: (2S)-2-({[3-(5-methylfuran-2-yl)phenyl]methyl}amino)propanamide
• Synonyms: N~2~-[3-(5-methyl-2-furyl)benzyl]-L-alaninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -3.16
• Polar Surface Area: 68.26 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.790309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0060927
• LogD (pH = 7.4): 0.70719546
• Log P: 1.678433
• Molar Refractivity: 74.3835 cm^3
• Polarizability: 30.020136 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 5