N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide

• ChemBase ID: 736826
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)C1COCC1)C
• Canonical SMILES: O=C(C1COCC1)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C20H22N2O3/c1-13-8-15-10-16(11-22-20(23)14-5-7-24-12-14)25-19(15)17(9-13)18-4-2-3-6-21-18/h2-4,6,8-9,14,16H,5,7,10-12H2,1H3,(H,22,23)
• InChIKey: NPHLGXSFKQOXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• IUPAC Traditional name: N-{[5-methyl-7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}oxolane-3-carboxamide
• Synonyms: N-{[5-methyl-7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}tetrahydro-3-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3922062
• LogD (pH = 7.4): 2.3981853
• Log P: 2.3982623
• Molar Refractivity: 94.5388 cm^3
• Polarizability: 37.99566 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.03
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4