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

• ChemBase ID: 755582
• Molecular Formular: C14H11F2N3O3S
• Molecular Mass: 339.3172464
• Monoisotopic Mass: 339.04891867
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc2OC(Oc2cc1)(F)F
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)OC(O3)(F)F)sc(n2)N
• InChI: InChI=1S/C14H11F2N3O3S/c15-14(16)21-9-2-1-6(3-10(9)22-14)7-4-11(20)18-5-8-12(7)23-13(17)19-8/h1-3,7H,4-5H2,(H2,17,19)(H,18,20)
• InChIKey: QEGIJMWQHDCRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.272315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3725662
• LogD (pH = 7.4): 2.3881428
• Log P: 2.3883526
• Molar Refractivity: 74.4415 cm^3
• Polarizability: 28.885708 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.38
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 1