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

• ChemBase ID: 375936
• Molecular Formular: C17H20FN3OS
• Molecular Mass: 333.4236032
• Monoisotopic Mass: 333.1311115
• SMILES: n1c(CC(=O)N2CCN(c3ccc(cc3)F)CCC2)csc1C
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H20FN3OS/c1-13-19-15(12-23-13)11-17(22)21-8-2-7-20(9-10-21)16-5-3-14(18)4-6-16/h3-6,12H,2,7-11H2,1H3
• InChIKey: AKYKPCZHZPMYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 1-(4-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3349164
• LogD (pH = 7.4): 2.3596888
• Log P: 2.360013
• Molar Refractivity: 89.8887 cm^3
• Polarizability: 33.66468 Å^3
• Polar Surface Area: 36.44 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: 2.06
• LOG S: -3.39
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3