(2S)-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide

• ChemBase ID: 415584
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: c1(c2cc3c(OC(C3)CNC(=O)[C@@H](NC(=O)C)CC(C)C)cc2)c(C(=O)C)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)NCC1Oc2c(C1)cc(cc2)c1ccccc1C(=O)C)NC(=O)C)C
• InChI: InChI=1S/C25H30N2O4/c1-15(2)11-23(27-17(4)29)25(30)26-14-20-13-19-12-18(9-10-24(19)31-20)22-8-6-5-7-21(22)16(3)28/h5-10,12,15,20,23H,11,13-14H2,1-4H3,(H,26,30)(H,27,29)/t20?,23-/m0/s1
• InChIKey: TZEGQNIHGBDKBF-AKRCKQFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide
• IUPAC Traditional name: (2S)-N-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-methylpentanamide
• Synonyms: N~2~-acetyl-N~1~-{[5-(2-acetylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-leucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.859557
• LogD (pH = 7.4): 2.8595557
• Log P: 2.859557
• Molar Refractivity: 119.4046 cm^3
• Polarizability: 47.62898 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.76
• LOG S: -5.58
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7