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

• ChemBase ID: 348050
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c12c(c3ncccc3)cccc2CC(O1)CNC(=O)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C20H22N2O2/c23-20(14-6-1-2-7-14)22-13-16-12-15-8-5-9-17(19(15)24-16)18-10-3-4-11-21-18/h3-5,8-11,14,16H,1-2,6-7,12-13H2,(H,22,23)
• InChIKey: GHHIZNCZZGJORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.521808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4153538
• LogD (pH = 7.4): 3.4213526
• Log P: 3.4214296
• Molar Refractivity: 92.1031 cm^3
• Polarizability: 37.400517 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -4.48
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4