2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-methylpyridine-3-carbonitrile

• ChemBase ID: 339124
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c12c(c3nc(ccc3C#N)C)cccc2CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(ccc2)c1nc(C)ccc1C#N
• InChI: InChI=1S/C16H15N3O/c1-10-5-6-12(8-17)15(19-10)14-4-2-3-11-7-13(9-18)20-16(11)14/h2-6,13H,7,9,18H2,1H3
• InChIKey: OCAUMERKFPFQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-methylpyridine-3-carbonitrile
• Synonyms: 2-[2-(aminomethyl)-2,3-dihydro-1-benzofuran-7-yl]-6-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0443909
• LogD (pH = 7.4): 0.04095497
• Log P: 1.921116
• Molar Refractivity: 76.3712 cm^3
• Polarizability: 30.932728 Å^3
• Polar Surface Area: 71.93 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: 1.3
• LOG S: -1.5
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2