(2S)-3-(4-hydroxyphenyl)-2-{[3-(1H-imidazol-2-yl)phenyl]formamido}propanamide

• ChemBase ID: 353945
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccc(cc1)O)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cccc(c1)c1ncc[nH]1)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H18N4O3/c20-17(25)16(10-12-4-6-15(24)7-5-12)23-19(26)14-3-1-2-13(11-14)18-21-8-9-22-18/h1-9,11,16,24H,10H2,(H2,20,25)(H,21,22)(H,23,26)/t16-/m0/s1
• InChIKey: AXPBSITXTKHNPA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[3-(1H-imidazol-2-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{[3-(1H-imidazol-2-yl)phenyl]formamido}propanamide
• Synonyms: N-[3-(1H-imidazol-2-yl)benzoyl]-L-tyrosinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.503881
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.88201326
• LogD (pH = 7.4): 1.5145324
• Log P: 1.5464284
• Molar Refractivity: 107.0901 cm^3
• Polarizability: 37.172436 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.39
• LOG S: -2.36
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 6