1-ethyl-4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 561505
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2/c1-2-23-11-8-16(14-19(23)25)20(26)24-10-5-9-22(12-13-24)15-17-6-3-4-7-18(17)21/h3-4,6-8,11,14H,2,5,9-10,12-13,15H2,1H3
• InChIKey: ZQZHXPHLZONMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}pyridin-2-one
• Synonyms: 1-ethyl-4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.22
• LOG S: -2.85

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25873432
• LogD (pH = 7.4): 1.2330898
• Log P: 1.4470637
• Molar Refractivity: 101.0499 cm^3
• Polarizability: 37.773335 Å^3
• Polar Surface Area: 43.86 Å^2