[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 837419
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c12c(c3ncccc3)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C14H14N2O/c15-9-11-8-10-4-3-5-12(14(10)17-11)13-6-1-2-7-16-13/h1-7,11H,8-9,15H2
• InChIKey: HQZMODOFGDLRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-(7-pyridin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0380361
• LogD (pH = 7.4): 0.053410232
• Log P: 1.9336495
• Molar Refractivity: 66.0581 cm^3
• Polarizability: 27.36004 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -0.9
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2