1-{[4-(methylsulfanyl)phenyl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 573047
• Molecular Formular: C21H23F3N2OS
• Molecular Mass: 408.4803296
• Monoisotopic Mass: 408.14831903
• SMILES: N1(C(=O)CCN(Cc2ccc(SC)cc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H23F3N2OS/c1-28-18-8-6-16(7-9-18)14-25-11-10-20(27)26(13-12-25)15-17-4-2-3-5-19(17)21(22,23)24/h2-9H,10-15H2,1H3
• InChIKey: CLTYZSDNJJOBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(methylsulfanyl)phenyl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 1-{[4-(methylsulfanyl)phenyl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• Synonyms: 1-[4-(methylthio)benzyl]-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.652984
• LogD (pH = 7.4): 4.1268115
• Log P: 4.329062
• Molar Refractivity: 108.3765 cm^3
• Polarizability: 40.653206 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.9
• LOG S: -3.27
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4