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

• ChemBase ID: 787118
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(nc1)Oc1ccccc1)sc(n2)N
• InChI: InChI=1S/C18H16N4O2S/c19-18-22-14-10-20-15(23)8-13(17(14)25-18)11-6-7-16(21-9-11)24-12-4-2-1-3-5-12/h1-7,9,13H,8,10H2,(H2,19,22)(H,20,23)
• InChIKey: OXSRSFSDUMGOOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.072459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.233617
• LogD (pH = 7.4): 2.2492428
• Log P: 2.249447
• Molar Refractivity: 95.0021 cm^3
• Polarizability: 36.12302 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.67
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 3