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

• ChemBase ID: 358296
• Molecular Formular: C23H20ClNO4S
• Molecular Mass: 441.9272
• Monoisotopic Mass: 441.08015681
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)c3ccc(cc3)Cl)cc2)cc1)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C23H20ClNO4S/c1-30(27,28)21-9-4-15(5-10-21)17-6-11-22-18(12-17)13-20(29-22)14-25-23(26)16-2-7-19(24)8-3-16/h2-12,20H,13-14H2,1H3,(H,25,26)
• InChIKey: LKYXLFAGBPTJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8828456
• LogD (pH = 7.4): 3.8828459
• Log P: 3.8828459
• Molar Refractivity: 117.5097 cm^3
• Polarizability: 47.008972 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: 4.15
• LOG S: -6.55
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4