[7-(pyridin-4-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methanamine

• ChemBase ID: 565748
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: c12c(OC(C2)CN)ccc2c1ccc(c2)c1ccncc1
• Canonical SMILES: NCC1Oc2c(C1)c1ccc(cc1cc2)c1ccncc1
• InChI: InChI=1S/C18H16N2O/c19-11-15-10-17-16-3-1-13(12-5-7-20-8-6-12)9-14(16)2-4-18(17)21-15/h1-9,15H,10-11,19H2
• InChIKey: FRCVBCSVZSWUOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(pyridin-4-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methanamine
• IUPAC Traditional name: [7-(pyridin-4-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methanamine
• Synonyms: 1-(7-pyridin-4-yl-1,2-dihydronaphtho[2,1-b]furan-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54424036
• LogD (pH = 7.4): 0.65538013
• Log P: 2.537276
• Molar Refractivity: 82.8803 cm^3
• Polarizability: 34.96447 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -2.5
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2