N-[2-(2-fluorophenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 645597
• Molecular Formular: C18H20FNO2
• Molecular Mass: 301.3553032
• Monoisotopic Mass: 301.14780711
• SMILES: O1c2c(CC(C1)NCCc1c(F)cccc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCCc1ccccc1F
• InChI: InChI=1S/C18H20FNO2/c1-21-17-8-4-6-14-11-15(12-22-18(14)17)20-10-9-13-5-2-3-7-16(13)19/h2-8,15,20H,9-12H2,1H3
• InChIKey: DJTLNEQAMWYOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: N-[2-(2-fluorophenyl)ethyl]-8-methoxy-3-chromanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38762578
• LogD (pH = 7.4): 1.5390345
• Log P: 3.5489917
• Molar Refractivity: 84.2726 cm^3
• Polarizability: 32.619423 Å^3
• Polar Surface Area: 30.49 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: 3.73
• LOG S: -3.43
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4