(2S)-2-({5-[(dimethylamino)methyl]furan-2-yl}formamido)-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 545427
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccc(cc2)O)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C17H21N3O4/c1-20(2)10-13-7-8-15(24-13)17(23)19-14(16(18)22)9-11-3-5-12(21)6-4-11/h3-8,14,21H,9-10H2,1-2H3,(H2,18,22)(H,19,23)/t14-/m0/s1
• InChIKey: APNDRVRJJPZCMJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-[(dimethylamino)methyl]furan-2-yl}formamido)-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: (2S)-2-({5-[(dimethylamino)methyl]furan-2-yl}formamido)-3-(4-hydroxyphenyl)propanamide
• Synonyms: N-{5-[(dimethylamino)methyl]-2-furoyl}-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5089245
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4923391
• LogD (pH = 7.4): 0.16674179
• Log P: 0.42864773
• Molar Refractivity: 89.8448 cm^3
• Polarizability: 34.0469 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.47
• LOG S: -1.44
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 7