4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 841036
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1ncccc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1ccccn1)C
• InChI: InChI=1S/C21H26FN3O/c1-16(2)20-15-24(14-19-5-3-4-11-23-19)12-10-21(26)25(20)13-17-6-8-18(22)9-7-17/h3-9,11,16,20H,10,12-15H2,1-2H3
• InChIKey: JGSUEINEEPZNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 4-(4-fluorobenzyl)-3-isopropyl-1-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5129886
• LogD (pH = 7.4): 2.951676
• Log P: 3.133568
• Molar Refractivity: 100.5956 cm^3
• Polarizability: 39.088596 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -2.87
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5