2-amino-8-(5-fluoro-2-methoxyphenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 637841
• Molecular Formular: C14H14FN3O2S
• Molecular Mass: 307.3432632
• Monoisotopic Mass: 307.07907592
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C1CC(=O)NCc2c1sc(n2)N)F
• InChI: InChI=1S/C14H14FN3O2S/c1-20-11-3-2-7(15)4-8(11)9-5-12(19)17-6-10-13(9)21-14(16)18-10/h2-4,9H,5-6H2,1H3,(H2,16,18)(H,17,19)
• InChIKey: RDQLBHSPSCRQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-(5-fluoro-2-methoxyphenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 2-amino-8-(5-fluoro-2-methoxyphenyl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 2-amino-8-(5-fluoro-2-methoxyphenyl)-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.865641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3416524
• LogD (pH = 7.4): 1.3572013
• Log P: 1.3574054
• Molar Refractivity: 77.2843 cm^3
• Polarizability: 28.968332 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.25
• LOG S: -2.97
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 2