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

• ChemBase ID: 822861
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H23N3O3/c1-27-19-10-5-9-18-15-24(12-6-14-28-21(18)19)20(26)16-25-13-11-23-22(25)17-7-3-2-4-8-17/h2-5,7-11,13H,6,12,14-16H2,1H3
• InChIKey: WUVOHLNPZMUGKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9568237
• LogD (pH = 7.4): 2.5004964
• Log P: 2.5191803
• Molar Refractivity: 117.1467 cm^3
• Polarizability: 41.720108 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -4.49
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4