6-(3-oxo-3-{spiro[azepane-4,2'-chromene]-1-yl}propyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 657941
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1=C(CCC(=O)N2CCC3(Oc4c(C=C3)cccc4)CCC2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C21H25N3O3/c25-19-8-6-17(22-23-19)7-9-20(26)24-14-3-11-21(13-15-24)12-10-16-4-1-2-5-18(16)27-21/h1-2,4-5,10,12H,3,6-9,11,13-15H2,(H,23,25)
• InChIKey: MJYWRZMDMZFXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-oxo-3-{spiro[azepane-4,2'-chromene]-1-yl}propyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-(3-oxo-3-{spiro[azepane-4,2'-chromene]-1-yl}propyl)-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-[3-oxo-3-(1H-spiro[azepane-4,2'-chromen]-1-yl)propyl]-4,5-dihydropyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.497403
• LogD (pH = 7.4): 1.497445
• Log P: 1.4974582
• Molar Refractivity: 103.2679 cm^3
• Polarizability: 39.424374 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.6
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 3