2-amino-8-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 688406
• Molecular Formular: C16H16ClN3O2S
• Molecular Mass: 349.83514
• Monoisotopic Mass: 349.06517545
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(ccc(c1)Cl)OCC=C
• Canonical SMILES: C=CCOc1ccc(cc1C1CC(=O)NCc2c1sc(n2)N)Cl
• InChI: InChI=1S/C16H16ClN3O2S/c1-2-5-22-13-4-3-9(17)6-10(13)11-7-14(21)19-8-12-15(11)23-16(18)20-12/h2-4,6,11H,1,5,7-8H2,(H2,18,20)(H,19,21)
• InChIKey: KOCUPPAYUSGRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 2-amino-8-[5-chloro-2-(prop-2-en-1-yloxy)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 8-[2-(allyloxy)-5-chlorophenyl]-2-amino-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.017812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5342448
• LogD (pH = 7.4): 2.5497944
• Log P: 2.549998
• Molar Refractivity: 91.0354 cm^3
• Polarizability: 34.546803 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -3.11
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4