N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide

• ChemBase ID: 751012
• Molecular Formular: C23H25NO4S
• Molecular Mass: 411.5139
• Monoisotopic Mass: 411.15042929
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)C2CC=CCC2)cc1)C
• Canonical SMILES: O=C(C1CCC=CC1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H25NO4S/c1-29(26,27)20-12-10-16(11-13-20)21-9-5-8-18-14-19(28-22(18)21)15-24-23(25)17-6-3-2-4-7-17/h2-3,5,8-13,17,19H,4,6-7,14-15H2,1H3,(H,24,25)
• InChIKey: AKHAUYHMGYXMRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-3-ene-1-carboxamide
• Synonyms: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-cyclohexene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.252654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.176207
• LogD (pH = 7.4): 3.1762073
• Log P: 3.1762073
• Molar Refractivity: 114.3532 cm^3
• Polarizability: 45.85344 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.05
• LOG S: -5.47
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4