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

• ChemBase ID: 518776
• Molecular Formular: C16H17FN2O3S
• Molecular Mass: 336.3811832
• Monoisotopic Mass: 336.09439163
• SMILES: c12c(c3ncc(CS(=O)(=O)C)cc3)cc(cc1CC(O2)CN)F
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C16H17FN2O3S/c1-23(20,21)9-10-2-3-15(19-8-10)14-6-12(17)4-11-5-13(7-18)22-16(11)14/h2-4,6,8,13H,5,7,9,18H2,1H3
• InChIKey: UIGXQKDLVGFUGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.877914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2888246
• LogD (pH = 7.4): -1.201391
• Log P: 0.6787963
• Molar Refractivity: 85.2791 cm^3
• Polarizability: 34.817963 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -0.48
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4