N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 378555
• Molecular Formular: C26H27NO5S
• Molecular Mass: 465.56128
• Monoisotopic Mass: 465.16099397
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)CCc3c(OC)cccc3)cc2)cc1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H27NO5S/c1-31-24-6-4-3-5-19(24)10-14-26(28)27-17-22-16-21-15-20(9-13-25(21)32-22)18-7-11-23(12-8-18)33(2,29)30/h3-9,11-13,15,22H,10,14,16-17H2,1-2H3,(H,27,28)
• InChIKey: GYRPRJZBMKBSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-methoxyphenyl)propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.35908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.545864
• LogD (pH = 7.4): 3.545864
• Log P: 3.545864
• Molar Refractivity: 127.8205 cm^3
• Polarizability: 51.562157 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.52
• LOG S: -5.85
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 6