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

• ChemBase ID: 462252
• Molecular Formular: C14H13ClFN3O2S
• Molecular Mass: 341.7883232
• Monoisotopic Mass: 341.04010357
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C14H13ClFN3O2S/c1-21-12-8(15)2-6(3-9(12)16)7-4-11(20)18-5-10-13(7)22-14(17)19-10/h2-3,7H,4-5H2,1H3,(H2,17,19)(H,18,20)
• InChIKey: CXSORNCURQTHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.221028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9456637
• LogD (pH = 7.4): 1.9612393
• Log P: 1.9614501
• Molar Refractivity: 82.0891 cm^3
• Polarizability: 30.940445 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: 0.98
• LOG S: -2.53
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 2