5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-2-fluorobenzamide

• ChemBase ID: 578268
• Molecular Formular: C16H14F2N2O2
• Molecular Mass: 304.2913664
• Monoisotopic Mass: 304.10233414
• SMILES: c1(cc(c2c3c(cc(c2)F)CC(O3)CN)ccc1F)C(=O)N
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)F)c1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C16H14F2N2O2/c17-10-3-9-4-11(7-19)22-15(9)12(6-10)8-1-2-14(18)13(5-8)16(20)21/h1-3,5-6,11H,4,7,19H2,(H2,20,21)
• InChIKey: FBQAOJNYZHKHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-2-fluorobenzamide
• IUPAC Traditional name: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-2-fluorobenzamide
• Synonyms: 5-[2-(aminomethyl)-5-fluoro-2,3-dihydro-1-benzofuran-7-yl]-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.780635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0639286
• LogD (pH = 7.4): 0.02165588
• Log P: 1.9015158
• Molar Refractivity: 78.0982 cm^3
• Polarizability: 30.36549 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -2.27
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3