7-fluoro-4-[2-(furan-2-yl)azepane-1-carbonyl]-2-methylquinoline

• ChemBase ID: 744099
• Molecular Formular: C21H21FN2O2
• Molecular Mass: 352.4020432
• Monoisotopic Mass: 352.15870614
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Cc1nc2cc(F)ccc2c(c1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C21H21FN2O2/c1-14-12-17(16-9-8-15(22)13-18(16)23-14)21(25)24-10-4-2-3-6-19(24)20-7-5-11-26-20/h5,7-9,11-13,19H,2-4,6,10H2,1H3
• InChIKey: BXYOWWQLKVIZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-[2-(furan-2-yl)azepane-1-carbonyl]-2-methylquinoline
• IUPAC Traditional name: 7-fluoro-4-[2-(furan-2-yl)azepane-1-carbonyl]-2-methylquinoline
• Synonyms: 7-fluoro-4-{[2-(2-furyl)-1-azepanyl]carbonyl}-2-methylquinoline

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.0757 cm^3
• Polarizability: 37.966084 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8412871
• LogD (pH = 7.4): 3.8423727
• Log P: 3.8423867

供应商提供(Chembridge)

• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -4.73