methyl 2-(1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-carbonyl}-3-oxopiperazin-2-yl)acetate

• ChemBase ID: 550932
• Molecular Formular: C24H24FN5O5
• Molecular Mass: 481.4762632
• Monoisotopic Mass: 481.17614711
• SMILES: n1(c2c(nc1)cc(C(=O)N1C(C(=O)NCC1)CC(=O)OC)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1cc(NC(=O)C)c2c(c1)ncn2Cc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN5O5/c1-14(31)28-19-10-16(24(34)30-8-7-26-23(33)20(30)11-21(32)35-2)9-18-22(19)29(13-27-18)12-15-3-5-17(25)6-4-15/h3-6,9-10,13,20H,7-8,11-12H2,1-2H3,(H,26,33)(H,28,31)
• InChIKey: JIGWLPXMDZKGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazole-5-carbonyl}-3-oxopiperazin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(1-{7-acetamido-1-[(4-fluorophenyl)methyl]-1,3-benzodiazole-5-carbonyl}-3-oxopiperazin-2-yl)acetate
• Synonyms: methyl (1-{[7-(acetylamino)-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]carbonyl}-3-oxo-2-piperazinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.402935
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6035814
• LogD (pH = 7.4): 0.6809823
• Log P: 0.6820961
• Molar Refractivity: 124.5619 cm^3
• Polarizability: 47.600857 Å^3
• Polar Surface Area: 122.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.31
• LOG S: -3.91
• Polar Surface Area: 122.63 Å^2
• Rotatable Bonds: 6