1-(2-ethoxypyridine-3-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane

• ChemBase ID: 643031
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: C(=O)(c1c(nccc1)OCC)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2/c1-2-26-19-17(8-5-10-22-19)20(25)24-12-6-11-23(13-14-24)15-16-7-3-4-9-18(16)21/h3-5,7-10H,2,6,11-15H2,1H3
• InChIKey: PRJWKOGOWLIFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxypyridine-3-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2-ethoxypyridine-3-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane
• Synonyms: 1-[(2-ethoxy-3-pyridinyl)carbonyl]-4-(2-fluorobenzyl)-1,4-diazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -4.01
• Polar Surface Area: 45.67 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2457807
• LogD (pH = 7.4): 2.5113623
• Log P: 2.6214144
• Molar Refractivity: 100.0427 cm^3
• Polarizability: 37.7306 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5