(2S)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-(methylsulfanyl)butanamide

• ChemBase ID: 512243
• Molecular Formular: C25H29FN2O4S
• Molecular Mass: 472.5721632
• Monoisotopic Mass: 472.18320664
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)[C@@H](NC(=O)C)CCSC)c1cc(C(=O)C)ccc1F
• Canonical SMILES: CSCC[C@@H](C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C)NC(=O)C
• InChI: InChI=1S/C25H29FN2O4S/c1-14-9-18-11-19(13-27-25(31)23(7-8-33-4)28-16(3)30)32-24(18)21(10-14)20-12-17(15(2)29)5-6-22(20)26/h5-6,9-10,12,19,23H,7-8,11,13H2,1-4H3,(H,27,31)(H,28,30)/t19?,23-/m0/s1
• InChIKey: SXJHKMWMJMEVSP-BVHINDKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: (2S)-N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamido-4-(methylsulfanyl)butanamide
• Synonyms: N~2~-acetyl-N~1~-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-methioninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 3.17
• LOG S: -6.48
• Polar Surface Area: 84.5 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.541519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9129984
• LogD (pH = 7.4): 2.9129958
• Log P: 2.9129984
• Molar Refractivity: 128.0773 cm^3
• Polarizability: 50.273 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 9