2-methoxy-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase ID: 504551
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)COC
• Canonical SMILES: COCC(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C17H18N2O3/c1-21-11-16(20)19-10-14-9-13-3-2-4-15(17(13)22-14)12-5-7-18-8-6-12/h2-8,14H,9-11H2,1H3,(H,19,20)
• InChIKey: CCROYIBRRLQCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-methoxy-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• Synonyms: 2-methoxy-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.133771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.140098
• LogD (pH = 7.4): 1.1918129
• Log P: 1.1925243
• Molar Refractivity: 82.3273 cm^3
• Polarizability: 33.27171 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.11
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4