N-benzyl-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 506895
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: O1c2c(CC(NCc3ccccc3)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1ccccc1
• InChI: InChI=1S/C17H19NO2/c1-19-16-9-5-8-14-10-15(12-20-17(14)16)18-11-13-6-3-2-4-7-13/h2-9,15,18H,10-12H2,1H3
• InChIKey: RADPZLVPRYSAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-benzyl-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: N-benzyl-8-methoxy-3-chromanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.005825091
• LogD (pH = 7.4): 1.2836492
• Log P: 3.1176286
• Molar Refractivity: 79.3012 cm^3
• Polarizability: 31.217333 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -2.76
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3