4-[(3-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 752450
• Molecular Formular: C22H22FN3OS
• Molecular Mass: 395.4929832
• Monoisotopic Mass: 395.14676156
• SMILES: n1c(csc1CN1CCC(=O)N(Cc2cc(F)ccc2)CC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C22H22FN3OS/c23-19-8-4-5-17(13-19)14-26-12-11-25(10-9-22(26)27)15-21-24-20(16-28-21)18-6-2-1-3-7-18/h1-8,13,16H,9-12,14-15H2
• InChIKey: BWAKVPOITRHJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(3-fluorophenyl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(3-fluorobenzyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0171514
• LogD (pH = 7.4): 3.5136037
• Log P: 3.7307332
• Molar Refractivity: 109.1599 cm^3
• Polarizability: 43.185524 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: 4.05
• LOG S: -1.34
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5