{7-[5-(1H-1,3-benzodiazol-2-yl)furan-2-yl]-4-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 710183
• Molecular Formular: C20H16FN3O2
• Molecular Mass: 349.3583432
• Monoisotopic Mass: 349.12265499
• SMILES: c1(nc2c([nH]1)cccc2)c1oc(c2c3c(c(cc2)F)CC(O3)CN)cc1
• Canonical SMILES: NCC1Oc2c(C1)c(F)ccc2c1ccc(o1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H16FN3O2/c21-14-6-5-12(19-13(14)9-11(10-22)25-19)17-7-8-18(26-17)20-23-15-3-1-2-4-16(15)24-20/h1-8,11H,9-10,22H2,(H,23,24)
• InChIKey: VSMDQVCFULCORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-[5-(1H-1,3-benzodiazol-2-yl)furan-2-yl]-4-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {7-[5-(1H-1,3-benzodiazol-2-yl)furan-2-yl]-4-fluoro-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: ({7-[5-(1H-benzimidazol-2-yl)-2-furyl]-4-fluoro-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.18135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22271974
• LogD (pH = 7.4): 1.3184698
• Log P: 2.9126935
• Molar Refractivity: 105.0839 cm^3
• Polarizability: 39.329548 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -3.45
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 3