1-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)phenyl]ethan-1-one

• ChemBase ID: 626530
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C(=O)(N1Cc2c(OCCC1)c(OC)ccc2)c1c(C(=O)C)cccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C20H21NO4/c1-14(22)16-8-3-4-9-17(16)20(23)21-11-6-12-25-19-15(13-21)7-5-10-18(19)24-2/h3-5,7-10H,6,11-13H2,1-2H3
• InChIKey: ATIKEDUJFCIWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]ethanone
• Synonyms: 1-{2-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.478749
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.126451
• LogD (pH = 7.4): 2.1264513
• Log P: 2.1264513
• Molar Refractivity: 95.768 cm^3
• Polarizability: 36.323044 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.61
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3