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

• ChemBase ID: 732438
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(onc(c1)C)CN1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1onc(c1)C
• InChI: InChI=1S/C16H20N2O3/c1-12-9-14(21-17-12)11-18-7-4-8-20-16-13(10-18)5-3-6-15(16)19-2/h3,5-6,9H,4,7-8,10-11H2,1-2H3
• InChIKey: MNLSXRMQIUGKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.058135968
• LogD (pH = 7.4): 1.4219152
• Log P: 1.6281247
• Molar Refractivity: 80.9471 cm^3
• Polarizability: 30.866003 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -1.76
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3