ethyl 2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)acetate

• ChemBase ID: 821478
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c12c(OCCCN(C1)CC(=O)OCC)c(OC)ccc2
• Canonical SMILES: CCOC(=O)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C15H21NO4/c1-3-19-14(17)11-16-8-5-9-20-15-12(10-16)6-4-7-13(15)18-2/h4,6-7H,3,5,8-11H2,1-2H3
• InChIKey: GFPZKQDAQDQHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)acetate
• IUPAC Traditional name: ethyl 2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)acetate
• Synonyms: ethyl (10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.92415345
• LogD (pH = 7.4): 1.4549434
• Log P: 1.4684201
• Molar Refractivity: 76.0258 cm^3
• Polarizability: 29.824327 Å^3
• Polar Surface Area: 48.0 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: 2.7
• LOG S: -2.54
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5