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

• ChemBase ID: 856023
• Molecular Formular: C18H16FN3O2
• Molecular Mass: 325.3369432
• Monoisotopic Mass: 325.12265499
• SMILES: c1(nnc(o1)C)c1c(c2c3c(cc(c2)F)CC(O3)CN)cccc1
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1ccccc1c1nnc(o1)C)F
• InChI: InChI=1S/C18H16FN3O2/c1-10-21-22-18(23-10)15-5-3-2-4-14(15)16-8-12(19)6-11-7-13(9-20)24-17(11)16/h2-6,8,13H,7,9,20H2,1H3
• InChIKey: CLKJDAOYCANIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9280427
• LogD (pH = 7.4): 0.15728766
• Log P: 2.0374484
• Molar Refractivity: 99.2713 cm^3
• Polarizability: 34.99896 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -1.19
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3