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

• ChemBase ID: 618027
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: O1c2c(CC(C1)NCCCOC(C)C)cccc2
• Canonical SMILES: CC(OCCCNC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C15H23NO2/c1-12(2)17-9-5-8-16-14-10-13-6-3-4-7-15(13)18-11-14/h3-4,6-7,12,14,16H,5,8-11H2,1-2H3
• InChIKey: WUMNKGFFWFALME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8391917
• LogD (pH = 7.4): 0.23709714
• Log P: 2.337194
• Molar Refractivity: 73.3017 cm^3
• Polarizability: 28.995779 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -2.8
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5