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

• ChemBase ID: 449014
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: C(=O)(c1occc1)NCC1Oc2c(cc(cc2)c2cnccc2)C1
• Canonical SMILES: O=C(c1ccco1)NCC1Cc2c(O1)ccc(c2)c1cccnc1
• InChI: InChI=1S/C19H16N2O3/c22-19(18-4-2-8-23-18)21-12-16-10-15-9-13(5-6-17(15)24-16)14-3-1-7-20-11-14/h1-9,11,16H,10,12H2,(H,21,22)
• InChIKey: DDQHLOOWJJTSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.219111
• LogD (pH = 7.4): 2.2802143
• Log P: 2.281067
• Molar Refractivity: 88.9353 cm^3
• Polarizability: 35.139214 Å^3
• Polar Surface Area: 64.36 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: 2.57
• LOG S: -4.73
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 4