N-[1-ethyl-2-(2-fluorophenyl)-7-(5-oxo-1,4-diazepane-1-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide

• ChemBase ID: 853140
• Molecular Formular: C23H24FN5O3
• Molecular Mass: 437.4667632
• Monoisotopic Mass: 437.18631787
• SMILES: c1(n(c2c(C(=O)N3CCC(=O)NCC3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N1CCNC(=O)CC1)c1ccccc1F
• InChI: InChI=1S/C23H24FN5O3/c1-3-29-21-17(23(32)28-10-8-20(31)25-9-11-28)12-15(26-14(2)30)13-19(21)27-22(29)16-6-4-5-7-18(16)24/h4-7,12-13H,3,8-11H2,1-2H3,(H,25,31)(H,26,30)
• InChIKey: LAYLTCHFNNMGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-ethyl-2-(2-fluorophenyl)-7-(5-oxo-1,4-diazepane-1-carbonyl)-1H-1,3-benzodiazol-5-yl]acetamide
• IUPAC Traditional name: N-[1-ethyl-2-(2-fluorophenyl)-7-(5-oxo-1,4-diazepane-1-carbonyl)-1,3-benzodiazol-5-yl]acetamide
• Synonyms: N-{1-ethyl-2-(2-fluorophenyl)-7-[(5-oxo-1,4-diazepan-1-yl)carbonyl]-1H-benzimidazol-5-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.494526
• LogD (pH = 7.4): 1.5032547
• Log P: 1.5033675
• Molar Refractivity: 129.2005 cm^3
• Polarizability: 45.592613 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.39
• LOG S: -3.7
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3