2-amino-8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 662346
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C18H21N3O3S/c1-10(2)9-24-16-11(5-4-6-14(16)23-3)12-7-15(22)20-8-13-17(12)25-18(19)21-13/h4-6,12H,1,7-9H2,2-3H3,(H2,19,21)(H,20,22)
• InChIKey: GAWCHMMLYFLUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 2-amino-8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 2-amino-8-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.690047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0158908
• LogD (pH = 7.4): 2.031441
• Log P: 2.0316434
• Molar Refractivity: 96.9758 cm^3
• Polarizability: 37.019325 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.57
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 5