1-(4-chloro-2-fluorobenzoyl)-2-(furan-2-yl)azepane

• ChemBase ID: 727534
• Molecular Formular: C17H17ClFNO2
• Molecular Mass: 321.7737832
• Monoisotopic Mass: 321.09318469
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)c1c(cc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C17H17ClFNO2/c18-12-7-8-13(14(19)11-12)17(21)20-9-3-1-2-5-15(20)16-6-4-10-22-16/h4,6-8,10-11,15H,1-3,5,9H2
• InChIKey: OLAZLBUQFQEWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-fluorobenzoyl)-2-(furan-2-yl)azepane
• IUPAC Traditional name: 1-(4-chloro-2-fluorobenzoyl)-2-(furan-2-yl)azepane
• Synonyms: 1-(4-chloro-2-fluorobenzoyl)-2-(2-furyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1574063
• LogD (pH = 7.4): 4.1574063
• Log P: 4.1574063
• Molar Refractivity: 83.3677 cm^3
• Polarizability: 31.531656 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.68
• LOG S: -3.83
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 2