1-(4-fluorophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane

• ChemBase ID: 403552
• Molecular Formular: C15H18FN3S
• Molecular Mass: 291.3869232
• Monoisotopic Mass: 291.12054681
• SMILES: c1(nc(cs1)C)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)c1scc(n1)C
• InChI: InChI=1S/C15H18FN3S/c1-12-11-20-15(17-12)19-8-2-7-18(9-10-19)14-5-3-13(16)4-6-14/h3-6,11H,2,7-10H2,1H3
• InChIKey: FGHLHKKFESCRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4837897
• LogD (pH = 7.4): 3.4964406
• Log P: 3.4966042
• Molar Refractivity: 81.3902 cm^3
• Polarizability: 29.882057 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.5
• LOG S: -5.49
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2