2-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}ethan-1-amine

• ChemBase ID: 862120
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: O1c2c(CC(Cc3c(CCN)cccc3)C1)cccc2OC
• Canonical SMILES: NCCc1ccccc1CC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C19H23NO2/c1-21-18-8-4-7-17-12-14(13-22-19(17)18)11-16-6-3-2-5-15(16)9-10-20/h2-8,14H,9-13,20H2,1H3
• InChIKey: IYOQKQSMKGYODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}ethanamine
• Synonyms: (2-{2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48996642
• LogD (pH = 7.4): 1.1907315
• Log P: 3.5001357
• Molar Refractivity: 89.291 cm^3
• Polarizability: 34.75193 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.84
• LOG S: -3.64
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5