1-(4-fluorophenyl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepane

• ChemBase ID: 654611
• Molecular Formular: C19H21FN2OS
• Molecular Mass: 344.4462432
• Monoisotopic Mass: 344.13586252
• SMILES: C(=O)(c1c(SC)cccc1)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2OS/c1-24-18-6-3-2-5-17(18)19(23)22-12-4-11-21(13-14-22)16-9-7-15(20)8-10-16/h2-3,5-10H,4,11-14H2,1H3
• InChIKey: IVTGGEFDHOFQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[2-(methylsulfanyl)benzoyl]-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-[2-(methylthio)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8166666
• LogD (pH = 7.4): 3.8400505
• Log P: 3.8403568
• Molar Refractivity: 99.3191 cm^3
• Polarizability: 36.913754 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.86
• LOG S: -4.15
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3