5-[2-(furan-2-yl)azepane-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 783096
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: N1(C(=O)c2ncc(nc2)O)C(c2occc2)CCCCC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C15H17N3O3/c19-14-10-16-11(9-17-14)15(20)18-7-3-1-2-5-12(18)13-6-4-8-21-13/h4,6,8-10,12H,1-3,5,7H2,(H,17,19)
• InChIKey: DQZABBHPUPJRHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(furan-2-yl)azepane-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[2-(furan-2-yl)azepane-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[2-(2-furyl)-1-azepanyl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6520298
• LogD (pH = 7.4): 1.6498573
• Log P: 1.6520575
• Molar Refractivity: 75.9551 cm^3
• Polarizability: 28.81578 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -2.0
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 2