5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 483734
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(c([nH]c(=O)cc1C)C)NCc1cc2c(OCC2)cc1
• Canonical SMILES: O=c1cc(C)c(c([nH]1)C)NCc1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H18N2O2/c1-10-7-15(19)18-11(2)16(10)17-9-12-3-4-14-13(8-12)5-6-20-14/h3-4,7-8,17H,5-6,9H2,1-2H3,(H,18,19)
• InChIKey: HGUZPRHWNDZDFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 5-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.565344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4653718
• LogD (pH = 7.4): 1.4653459
• Log P: 1.4653722
• Molar Refractivity: 80.8562 cm^3
• Polarizability: 29.739687 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.97
• LOG S: -2.85
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3