1-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl}-1H-imidazole

• ChemBase ID: 495165
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: n1cn(cc1)Cc1ccc(c2cc3c(OCCO3)cc2)cc1
• Canonical SMILES: C1COc2c(O1)cc(cc2)c1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C18H16N2O2/c1-3-15(4-2-14(1)12-20-8-7-19-13-20)16-5-6-17-18(11-16)22-10-9-21-17/h1-8,11,13H,9-10,12H2
• InChIKey: UGYGUCGYYIUPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl}-1H-imidazole
• IUPAC Traditional name: 1-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methyl}imidazole
• Synonyms: 1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)benzyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4351194
• LogD (pH = 7.4): 2.8997185
• Log P: 2.9632828
• Molar Refractivity: 84.6157 cm^3
• Polarizability: 33.769337 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -3.58
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3