3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazol-2-yl}phenol

• ChemBase ID: 645688
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: n1(c(ncc1)c1cc(O)ccc1)Cc1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1Cn1ccnc1c1cccc(c1)O
• InChI: InChI=1S/C19H18N2O4/c1-23-16-11-18-17(24-7-8-25-18)10-14(16)12-21-6-5-20-19(21)13-3-2-4-15(22)9-13/h2-6,9-11,22H,7-8,12H2,1H3
• InChIKey: LRMVRXRSIYHNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazol-2-yl}phenol
• IUPAC Traditional name: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]imidazol-2-yl}phenol
• Synonyms: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1H-imidazol-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.525476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.327304
• LogD (pH = 7.4): 2.8583543
• Log P: 2.8795912
• Molar Refractivity: 103.0252 cm^3
• Polarizability: 36.1914 Å^3
• Polar Surface Area: 65.74 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: 2.44
• LOG S: -3.17
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4