2-[2-(furan-2-yl)azepane-1-carbonyl]quinoline

• ChemBase ID: 842244
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H20N2O2/c23-20(17-12-11-15-7-3-4-8-16(15)21-17)22-13-5-1-2-9-18(22)19-10-6-14-24-19/h3-4,6-8,10-12,14,18H,1-2,5,9,13H2
• InChIKey: UKGHCACDXBQKJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.954161
• LogD (pH = 7.4): 3.9541647
• Log P: 3.9541647
• Molar Refractivity: 91.8958 cm^3
• Polarizability: 36.56878 Å^3
• Polar Surface Area: 46.34 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: 3.01
• LOG S: -4.11
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2