3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-ethoxypyridazine

• ChemBase ID: 652857
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: n1nc(CC2Cc3c(OC2)cccc3)ccc1OCC
• Canonical SMILES: CCOc1ccc(nn1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O2/c1-2-19-16-8-7-14(17-18-16)10-12-9-13-5-3-4-6-15(13)20-11-12/h3-8,12H,2,9-11H2,1H3
• InChIKey: QVCSOXRABQMCLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-ethoxypyridazine
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-ethoxypyridazine
• Synonyms: 3-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-ethoxypyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7133398
• LogD (pH = 7.4): 2.7134438
• Log P: 2.713445
• Molar Refractivity: 78.4073 cm^3
• Polarizability: 29.660679 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -3.89
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 4