N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase ID: 363898
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)C3CC=CCC3)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)ccc(c2)c1ccccc1C(=O)C
• InChI: InChI=1S/C24H25NO3/c1-16(26)21-9-5-6-10-22(21)18-11-12-23-19(13-18)14-20(28-23)15-25-24(27)17-7-3-2-4-8-17/h2-3,5-6,9-13,17,20H,4,7-8,14-15H2,1H3,(H,25,27)
• InChIKey: CRCBDZQMVQWCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• Synonyms: N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.266381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.893546
• LogD (pH = 7.4): 3.8935463
• Log P: 3.8935463
• Molar Refractivity: 110.7524 cm^3
• Polarizability: 43.635006 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.11
• LOG S: -5.6
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5