N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 789291
• Molecular Formular: C26H23N3O4S
• Molecular Mass: 473.54352
• Monoisotopic Mass: 473.14092723
• SMILES: S(=O)(=O)(c1ccc(c2c3OC(Cc3ccc2)CNC(=O)c2c(n3nccc3)cccc2)cc1)C
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H23N3O4S/c1-34(31,32)21-12-10-18(11-13-21)22-8-4-6-19-16-20(33-25(19)22)17-27-26(30)23-7-2-3-9-24(23)29-15-5-14-28-29/h2-15,20H,16-17H2,1H3,(H,27,30)
• InChIKey: HCYVVYNLKYPXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[7-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrazol-1-yl)benzamide
• Synonyms: N-({7-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3645635
• LogD (pH = 7.4): 3.364619
• Log P: 3.3646197
• Molar Refractivity: 131.0666 cm^3
• Polarizability: 52.234264 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.82
• LOG S: -6.96
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 5