3-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyridin-4-amine

• ChemBase ID: 794527
• Molecular Formular: C14H14FN3O
• Molecular Mass: 259.2788632
• Monoisotopic Mass: 259.1120903
• SMILES: c12c(cc(c3c(N)ccnc3)cc2F)CC(O1)CN
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2F)c1cnccc1N
• InChI: InChI=1S/C14H14FN3O/c15-12-5-8(11-7-18-2-1-13(11)17)3-9-4-10(6-16)19-14(9)12/h1-3,5,7,10H,4,6,16H2,(H2,17,18)
• InChIKey: UADHMDOACSVWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0863352
• LogD (pH = 7.4): -1.828346
• Log P: 0.86157525
• Molar Refractivity: 71.3469 cm^3
• Polarizability: 28.076042 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.94
• LOG S: -0.89
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 2