2-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase ID: 578444
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(n(C(c2cc3c(OCCCO3)cc2)C)ccn1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1nccn1C(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H20N2O4/c1-14(15-7-8-18-19(13-15)27-12-4-11-26-18)23-10-9-22-20(23)16-5-2-3-6-17(16)21(24)25/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,24,25)
• InChIKey: QERNMHLIJXZXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC Traditional name: 2-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]imidazol-2-yl}benzoic acid
• Synonyms: 2-{1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1H-imidazol-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.016728
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.081417
• LogD (pH = 7.4): 0.88152665
• Log P: 2.151482
• Molar Refractivity: 111.1215 cm^3
• Polarizability: 39.0816 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.26
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 4