3-(1H-imidazol-1-yl)-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazine

• ChemBase ID: 843954
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: n1(c2nnc(CC3Cc4c(OC3)cc(cc4)OC)cc2)cncc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(nn1)n1cncc1
• InChI: InChI=1S/C18H18N4O2/c1-23-16-4-2-14-8-13(11-24-17(14)10-16)9-15-3-5-18(21-20-15)22-7-6-19-12-22/h2-7,10,12-13H,8-9,11H2,1H3
• InChIKey: HUDAGMQAVPLGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazine
• IUPAC Traditional name: 3-(imidazol-1-yl)-6-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridazine
• Synonyms: 3-(1H-imidazol-1-yl)-6-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.678457
• LogD (pH = 7.4): 2.0966063
• Log P: 2.1198015
• Molar Refractivity: 101.6071 cm^3
• Polarizability: 34.238293 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.35
• LOG S: -2.7
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 4