10-methoxy-5-(pyridin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 324847
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c12c(OCCCN(C1)Cc1ccncc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ccncc1
• InChI: InChI=1S/C17H20N2O2/c1-20-16-5-2-4-15-13-19(10-3-11-21-17(15)16)12-14-6-8-18-9-7-14/h2,4-9H,3,10-13H2,1H3
• InChIKey: KRSFRPLKUDUURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-(pyridin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-(pyridin-4-ylmethyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-(pyridin-4-ylmethyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1220644
• LogD (pH = 7.4): 1.5638798
• Log P: 1.9945356
• Molar Refractivity: 82.8792 cm^3
• Polarizability: 32.22058 Å^3
• Polar Surface Area: 34.59 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: 1.89
• LOG S: -0.58
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3