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

• ChemBase ID: 353277
• Molecular Formular: C15H16ClN3O3S
• Molecular Mass: 353.82384
• Monoisotopic Mass: 353.06009007
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1C1CC(=O)NCc2c1sc(n2)N)Cl
• InChI: InChI=1S/C15H16ClN3O3S/c1-21-11-5-12(22-2)9(16)3-7(11)8-4-13(20)18-6-10-14(8)23-15(17)19-10/h3,5,8H,4,6H2,1-2H3,(H2,17,19)(H,18,20)
• InChIKey: AUAYLGLOJMKPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.813426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6453235
• LogD (pH = 7.4): 1.6608727
• Log P: 1.6610769
• Molar Refractivity: 88.3359 cm^3
• Polarizability: 33.709183 Å^3
• Polar Surface Area: 86.47 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: 0.61
• LOG S: -2.3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 3