8-methoxy-N-[3-(pyridin-3-yloxy)propyl]-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 395707
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: O1c2c(CC(C1)NCCCOc1cnccc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCCCOc1cccnc1
• InChI: InChI=1S/C18H22N2O3/c1-21-17-7-2-5-14-11-15(13-23-18(14)17)20-9-4-10-22-16-6-3-8-19-12-16/h2-3,5-8,12,15,20H,4,9-11,13H2,1H3
• InChIKey: JFZWWWFLXWFDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[3-(pyridin-3-yloxy)propyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 8-methoxy-N-[3-(pyridin-3-yloxy)propyl]-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (8-methoxy-3,4-dihydro-2H-chromen-3-yl)[3-(3-pyridinyloxy)propyl]amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.09
• LOG S: -2.56
• Polar Surface Area: 52.61 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.3257153
• LogD (pH = 7.4): -0.004769177
• Log P: 1.8794924
• Molar Refractivity: 87.9493 cm^3
• Polarizability: 34.665543 Å^3
• Polar Surface Area: 52.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1