[7-(6-methylpyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 493344
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c12c(c3nnc(cc3)C)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1ccc(nn1)C
• InChI: InChI=1S/C14H15N3O/c1-9-5-6-13(17-16-9)12-4-2-3-10-7-11(8-15)18-14(10)12/h2-6,11H,7-8,15H2,1H3
• InChIKey: GDQUZCUHSLNJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(6-methylpyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [7-(6-methylpyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[7-(6-methylpyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8810219
• LogD (pH = 7.4): -0.7949208
• Log P: 1.0852498
• Molar Refractivity: 70.5129 cm^3
• Polarizability: 28.207134 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -0.13
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2