N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-acetamidopropanamide

• ChemBase ID: 566126
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: c12c(cc(cc1c1ccc(cc1)Cl)C)CC(O2)CNC(=O)CCNC(=O)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cc1)Cl)CCNC(=O)C
• InChI: InChI=1S/C21H23ClN2O3/c1-13-9-16-11-18(12-24-20(26)7-8-23-14(2)25)27-21(16)19(10-13)15-3-5-17(22)6-4-15/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: ZRIDXQUUGMGIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-acetamidopropanamide
• IUPAC Traditional name: N-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-acetamidopropanamide
• Synonyms: N~3~-acetyl-N~1~-{[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.115947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8335137
• LogD (pH = 7.4): 2.8335137
• Log P: 2.8335137
• Molar Refractivity: 105.3797 cm^3
• Polarizability: 41.991394 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.94
• LOG S: -5.76
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6