5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 860938
• Molecular Formular: C24H28FN5O3
• Molecular Mass: 453.5092232
• Monoisotopic Mass: 453.217618
• SMILES: c1(n(c2c(C(=O)NCCN3CCOCC3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCN1CCOCC1)c1ccccc1F
• InChI: InChI=1S/C24H28FN5O3/c1-3-30-22-19(24(32)26-8-9-29-10-12-33-13-11-29)14-17(27-16(2)31)15-21(22)28-23(30)18-6-4-5-7-20(18)25/h4-7,14-15H,3,8-13H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: JGIBMRXRBAZSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[2-(morpholin-4-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-[2-(4-morpholinyl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.550427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.411938
• LogD (pH = 7.4): 2.0981526
• Log P: 2.119631
• Molar Refractivity: 135.8635 cm^3
• Polarizability: 48.431637 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.67
• LOG S: -4.51
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6