4-benzyl-3-ethyl-1-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 717802
• Molecular Formular: C20H22FN3O2
• Molecular Mass: 355.4059832
• Monoisotopic Mass: 355.16960518
• SMILES: C(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)c1c(F)cncc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccncc1F
• InChI: InChI=1S/C20H22FN3O2/c1-2-16-14-23(20(26)17-8-10-22-12-18(17)21)11-9-19(25)24(16)13-15-6-4-3-5-7-15/h3-8,10,12,16H,2,9,11,13-14H2,1H3
• InChIKey: WREPPHKDPYXRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(3-fluoroisonicotinoyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0436902
• LogD (pH = 7.4): 2.0437186
• Log P: 2.0437188
• Molar Refractivity: 96.9753 cm^3
• Polarizability: 36.7462 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.82
• LOG S: -2.49
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4