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

• ChemBase ID: 454649
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)CCNC(=O)C)cc2)c(C(=O)C)cccc1
• Canonical SMILES: O=C(NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C)CCNC(=O)C
• InChI: InChI=1S/C22H24N2O4/c1-14(25)19-5-3-4-6-20(19)16-7-8-21-17(11-16)12-18(28-21)13-24-22(27)9-10-23-15(2)26/h3-8,11,18H,9-10,12-13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: VRBOOIPUPKOLMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.027173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2736952
• LogD (pH = 7.4): 1.2736952
• Log P: 1.2736953
• Molar Refractivity: 105.9365 cm^3
• Polarizability: 42.10018 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -4.19
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7