N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclopentanecarboxamide

• ChemBase ID: 376772
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)C1CCCC1
• InChI: InChI=1S/C17H23NO3/c1-20-15-7-6-14-8-12(11-21-16(14)9-15)10-18-17(19)13-4-2-3-5-13/h6-7,9,12-13H,2-5,8,10-11H2,1H3,(H,18,19)
• InChIKey: CBPGOXKDFNZLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]cyclopentanecarboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.505407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4931095
• LogD (pH = 7.4): 2.4931097
• Log P: 2.4931097
• Molar Refractivity: 80.899 cm^3
• Polarizability: 31.68714 Å^3
• Polar Surface Area: 47.56 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: 2.59
• LOG S: -3.52
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4