5-(2,5-difluorobenzoyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 847276
• Molecular Formular: C18H17F2NO3
• Molecular Mass: 333.3292864
• Monoisotopic Mass: 333.11764985
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C18H17F2NO3/c1-23-16-5-2-4-12-11-21(8-3-9-24-17(12)16)18(22)14-10-13(19)6-7-15(14)20/h2,4-7,10H,3,8-9,11H2,1H3
• InChIKey: GJYVRXWTIDNUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-difluorobenzoyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-(2,5-difluorobenzoyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-(2,5-difluorobenzoyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8542075
• LogD (pH = 7.4): 2.8542075
• Log P: 2.8542075
• Molar Refractivity: 85.798 cm^3
• Polarizability: 31.997221 Å^3
• Polar Surface Area: 38.77 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: 2.15
• LOG S: -3.47
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2