1-(4-chlorophenyl)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase ID: 426388
• Molecular Formular: C26H24ClNO4S
• Molecular Mass: 481.99106
• Monoisotopic Mass: 481.11145693
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(cc(c3ccc(S(=O)(=O)C)cc3)cc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C26H24ClNO4S/c1-33(30,31)23-9-2-17(3-10-23)18-4-11-24-19(14-18)15-22(32-24)16-28-25(29)26(12-13-26)20-5-7-21(27)8-6-20/h2-11,14,22H,12-13,15-16H2,1H3,(H,28,29)
• InChIKey: FMIBXHDTGIHHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.588738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.498286
• LogD (pH = 7.4): 4.498286
• Log P: 4.498286
• Molar Refractivity: 128.8344 cm^3
• Polarizability: 52.013752 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -6.96
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5