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

• ChemBase ID: 551583
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1(noc2c1cccc2)CC(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C20H20N2O4/c1-24-18-9-4-6-14-13-22(10-5-11-25-20(14)18)19(23)12-16-15-7-2-3-8-17(15)26-21-16/h2-4,6-9H,5,10-13H2,1H3
• InChIKey: JPGHSAHIPJYSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)ethan-1-one
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)ethanone
• Synonyms: 5-(1,2-benzisoxazol-3-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): 2.3182425
• LogD (pH = 7.4): 2.3182425
• Log P: 2.3182425
• Molar Refractivity: 96.8143 cm^3
• Polarizability: 38.144455 Å^3
• Polar Surface Area: 64.8 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: 2.64
• LOG S: -4.02
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3