2-(4-acetylphenoxy)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one

• ChemBase ID: 705174
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H23NO5/c1-15(23)16-7-9-18(10-8-16)27-14-20(24)22-11-4-12-26-21-17(13-22)5-3-6-19(21)25-2/h3,5-10H,4,11-14H2,1-2H3
• InChIKey: NSAYDTSCNRNVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.081207
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7891803
• LogD (pH = 7.4): 1.7891803
• Log P: 1.7891803
• Molar Refractivity: 101.0596 cm^3
• Polarizability: 39.065063 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.48
• LOG S: -4.01
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5