(2S)-3-(1H-imidazol-4-yl)-2-{4-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-1H-1,2,3-triazol-1-yl}propanoic acid

• ChemBase ID: 451899
• Molecular Formular: C16H14N6O4
• Molecular Mass: 354.32016
• Monoisotopic Mass: 354.10765296
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn([C@H](C(=O)O)Cc2nc[nH]c2)c1
• Canonical SMILES: OC(=O)[C@@H](n1nnc(c1)Cn1c(=O)oc2c1cccc2)Cc1c[nH]cn1
• InChI: InChI=1S/C16H14N6O4/c23-15(24)13(5-10-6-17-9-18-10)22-8-11(19-20-22)7-21-12-3-1-2-4-14(12)26-16(21)25/h1-4,6,8-9,13H,5,7H2,(H,17,18)(H,23,24)/t13-/m0/s1
• InChIKey: JYLKWAYWYNYBPC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-imidazol-4-yl)-2-{4-[(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)methyl]-1H-1,2,3-triazol-1-yl}propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-imidazol-4-yl)-2-{4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]-1,2,3-triazol-1-yl}propanoic acid
• Synonyms: (2S)-3-(1H-imidazol-4-yl)-2-{4-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1H-1,2,3-triazol-1-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9607737
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.65675443
• LogD (pH = 7.4): -1.5155259
• Log P: -0.62974536
• Molar Refractivity: 98.3054 cm^3
• Polarizability: 33.268536 Å^3
• Polar Surface Area: 126.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.17
• LOG S: -2.55
• Polar Surface Area: 131.83 Å^2
• Rotatable Bonds: 6