2-methyl-N-[4-(pyridin-2-yl)butyl]-1-benzofuran-5-carboxamide

• ChemBase ID: 860630
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12cc(oc1ccc(C(=O)NCCCCc1ncccc1)c2)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C19H20N2O2/c1-14-12-16-13-15(8-9-18(16)23-14)19(22)21-11-5-3-7-17-6-2-4-10-20-17/h2,4,6,8-10,12-13H,3,5,7,11H2,1H3,(H,21,22)
• InChIKey: UPBWFMFGQUMAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[4-(pyridin-2-yl)butyl]-1-benzofuran-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[4-(pyridin-2-yl)butyl]-1-benzofuran-5-carboxamide
• Synonyms: 2-methyl-N-(4-pyridin-2-ylbutyl)-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.832428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6321487
• LogD (pH = 7.4): 2.9582453
• Log P: 2.964762
• Molar Refractivity: 90.0128 cm^3
• Polarizability: 35.29821 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -3.08
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6