2-(furan-2-yl)-1-[2-(morpholin-4-yl)benzoyl]azepane

• ChemBase ID: 834508
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)c1c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C21H26N2O3/c24-21(17-7-3-4-8-18(17)22-12-15-25-16-13-22)23-11-5-1-2-9-19(23)20-10-6-14-26-20/h3-4,6-8,10,14,19H,1-2,5,9,11-13,15-16H2
• InChIKey: XSXJSSQITHYVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-[2-(morpholin-4-yl)benzoyl]azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-[2-(morpholin-4-yl)benzoyl]azepane
• Synonyms: 2-(2-furyl)-1-[2-(4-morpholinyl)benzoyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.300203
• LogD (pH = 7.4): 3.3002033
• Log P: 3.3002033
• Molar Refractivity: 101.8496 cm^3
• Polarizability: 38.4085 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.68
• LOG S: -3.22
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3