10-methoxy-5-[(1-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 609395
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(n(cnc1)C)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1cncn1C
• InChI: InChI=1S/C16H21N3O2/c1-18-12-17-9-14(18)11-19-7-4-8-21-16-13(10-19)5-3-6-15(16)20-2/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3
• InChIKey: AIWULWMFYXMJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[(1-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-[(3-methylimidazol-4-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[(1-methyl-1H-imidazol-5-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 0.96
• LOG S: -1.11
• Polar Surface Area: 39.52 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.28264424
• LogD (pH = 7.4): 1.0162084
• Log P: 1.2374151
• Molar Refractivity: 82.7651 cm^3
• Polarizability: 31.690378 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3