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

• ChemBase ID: 607393
• Molecular Formular: C15H15N3O4S
• Molecular Mass: 333.3623
• Monoisotopic Mass: 333.07832698
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C15H15N3O4S/c1-20-10-4-12-11(21-6-22-12)2-7(10)8-3-13(19)17-5-9-14(8)23-15(16)18-9/h2,4,8H,3,5-6H2,1H3,(H2,16,18)(H,17,19)
• InChIKey: DXEINPYCPFOJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-(6-methoxy-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-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 2-amino-8-(6-methoxy-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: 13.205505
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8221842
• LogD (pH = 7.4): 0.8377339
• Log P: 0.83793694
• Molar Refractivity: 82.8348 cm^3
• Polarizability: 31.775757 Å^3
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.6
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 2