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

• ChemBase ID: 649686
• Molecular Formular: C25H28FN5O3
• Molecular Mass: 465.5199232
• Monoisotopic Mass: 465.217618
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCN(C(=O)C)CCC1)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)N1CCCN(CC1)C(=O)C)c1ccccc1F
• InChI: InChI=1S/C25H28FN5O3/c1-4-31-23-21(27-16(2)32)14-18(25(34)30-11-7-10-29(12-13-30)17(3)33)15-22(23)28-24(31)19-8-5-6-9-20(19)26/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3,(H,27,32)
• InChIKey: JPMKWFNWTYVGDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(4-acetyl-1,4-diazepane-1-carbonyl)-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC Traditional name: N-[6-(4-acetyl-1,4-diazepane-1-carbonyl)-3-ethyl-2-(2-fluorophenyl)-1,3-benzodiazol-4-yl]acetamide
• Synonyms: N-[5-[(4-acetyl-1,4-diazepan-1-yl)carbonyl]-1-ethyl-2-(2-fluorophenyl)-1H-benzimidazol-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457884
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6669244
• LogD (pH = 7.4): 1.6770029
• Log P: 1.6771367
• Molar Refractivity: 138.8533 cm^3
• Polarizability: 49.267044 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -5.09
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3