1-(4-fluorophenyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 700105
• Molecular Formular: C15H18FN3S
• Molecular Mass: 291.3869232
• Monoisotopic Mass: 291.12054681
• SMILES: n1c(csc1)CN1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1cscn1
• InChI: InChI=1S/C15H18FN3S/c16-13-2-4-15(5-3-13)19-7-1-6-18(8-9-19)10-14-11-20-12-17-14/h2-5,11-12H,1,6-10H2
• InChIKey: FQUIOPMFJHNRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9485987
• LogD (pH = 7.4): 2.4044533
• Log P: 2.5958087
• Molar Refractivity: 80.9173 cm^3
• Polarizability: 30.346039 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.89
• LOG S: -1.93
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3