N-(butan-2-yl)-3,5-diacetamido-N-[(2-fluorophenyl)methyl]benzamide

• ChemBase ID: 463119
• Molecular Formular: C22H26FN3O3
• Molecular Mass: 399.4585432
• Monoisotopic Mass: 399.19581993
• SMILES: C(=O)(N(Cc1c(F)cccc1)C(CC)C)c1cc(NC(=O)C)cc(NC(=O)C)c1
• Canonical SMILES: CCC(N(C(=O)c1cc(NC(=O)C)cc(c1)NC(=O)C)Cc1ccccc1F)C
• InChI: InChI=1S/C22H26FN3O3/c1-5-14(2)26(13-17-8-6-7-9-21(17)23)22(29)18-10-19(24-15(3)27)12-20(11-18)25-16(4)28/h6-12,14H,5,13H2,1-4H3,(H,24,27)(H,25,28)
• InChIKey: RTZWIPNHZGNOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-3,5-diacetamido-N-[(2-fluorophenyl)methyl]benzamide
• IUPAC Traditional name: 3,5-diacetamido-N-[(2-fluorophenyl)methyl]-N-(sec-butyl)benzamide
• Synonyms: 3,5-bis(acetylamino)-N-(sec-butyl)-N-(2-fluorobenzyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.63
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.95

JChem

• Molar Refractivity: 113.1762 cm^3
• Polarizability: 41.398567 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.451474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9097393
• LogD (pH = 7.4): 2.909739
• Log P: 2.9097395