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

• ChemBase ID: 408331
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)CCC1CCCC1
• Canonical SMILES: O=C(CCC1CCCC1)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C22H26N2O2/c25-21(9-8-16-4-1-2-5-16)24-15-19-14-18-6-3-7-20(22(18)26-19)17-10-12-23-13-11-17/h3,6-7,10-13,16,19H,1-2,4-5,8-9,14-15H2,(H,24,25)
• InChIKey: JULMBNWAVCHYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.636421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6163232
• LogD (pH = 7.4): 3.6680381
• Log P: 3.6687496
• Molar Refractivity: 101.6512 cm^3
• Polarizability: 41.08735 Å^3
• Polar Surface Area: 51.22 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: 4.28
• LOG S: -5.79
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6