1-[6-(furan-3-yl)pyridazin-3-yl]azepane

• ChemBase ID: 574900
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: n1nc(c2cocc2)ccc1N1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)c1ccc(nn1)c1cocc1
• InChI: InChI=1S/C14H17N3O/c1-2-4-9-17(8-3-1)14-6-5-13(15-16-14)12-7-10-18-11-12/h5-7,10-11H,1-4,8-9H2
• InChIKey: OWBSLCUCSXCGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(furan-3-yl)pyridazin-3-yl]azepane
• IUPAC Traditional name: 1-[6-(furan-3-yl)pyridazin-3-yl]azepane
• Synonyms: 1-[6-(3-furyl)pyridazin-3-yl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9437609
• LogD (pH = 7.4): 2.9465256
• Log P: 2.9465609
• Molar Refractivity: 72.5271 cm^3
• Polarizability: 27.828558 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.58
• LOG S: -3.18
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 2