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

• ChemBase ID: 411235
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C(=O)Cn2cncc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cn1cncc1
• InChI: InChI=1S/C16H19N3O3/c1-21-14-5-2-4-13-10-19(7-3-9-22-16(13)14)15(20)11-18-8-6-17-12-18/h2,4-6,8,12H,3,7,9-11H2,1H3
• InChIKey: XVWADUPJONUNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.029400047
• LogD (pH = 7.4): 0.43503344
• Log P: 0.49441007
• Molar Refractivity: 82.0451 cm^3
• Polarizability: 31.474321 Å^3
• Polar Surface Area: 56.59 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: 1.26
• LOG S: -2.47
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3