2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

• ChemBase ID: 656024
• Molecular Formular: C18H14N4O3
• Molecular Mass: 334.32876
• Monoisotopic Mass: 334.10659033
• SMILES: c1(c2n(C(C(=O)O)Cc3ccccc3)ccn2)c2c(non2)ccc1
• Canonical SMILES: OC(=O)C(n1ccnc1c1cccc2c1non2)Cc1ccccc1
• InChI: InChI=1S/C18H14N4O3/c23-18(24)15(11-12-5-2-1-3-6-12)22-10-9-19-17(22)13-7-4-8-14-16(13)21-25-20-14/h1-10,15H,11H2,(H,23,24)
• InChIKey: PFXUVVYYZLNMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-(2,1,3-benzoxadiazol-4-yl)imidazol-1-yl]-3-phenylpropanoic acid
• Synonyms: 2-[2-(2,1,3-benzoxadiazol-4-yl)-1H-imidazol-1-yl]-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4444127
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0112686
• LogD (pH = 7.4): 0.5971306
• Log P: 2.1181931
• Molar Refractivity: 100.2854 cm^3
• Polarizability: 35.688522 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.82
• LOG S: -3.65
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 5