{7-fluoro-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine

• ChemBase ID: 525681
• Molecular Formular: C17H15FN4O2
• Molecular Mass: 326.3250032
• Monoisotopic Mass: 326.11790396
• SMILES: n1c(onc1C)c1cc(c2cc3c(OC(C3)CN)c(c2)F)ncc1
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1nccc(c1)c1onc(n1)C
• InChI: InChI=1S/C17H15FN4O2/c1-9-21-17(24-22-9)10-2-3-20-15(7-10)11-4-12-5-13(8-19)23-16(12)14(18)6-11/h2-4,6-7,13H,5,8,19H2,1H3
• InChIKey: DYBFIXUZKHJGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-fluoro-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• IUPAC Traditional name: {7-fluoro-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methanamine
• Synonyms: ({7-fluoro-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7024521
• LogD (pH = 7.4): 0.52132577
• Log P: 2.4117746
• Molar Refractivity: 96.6166 cm^3
• Polarizability: 34.107384 Å^3
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -1.71
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 3