8-[2-(cyclopentyloxy)phenyl]-2-(dimethylamino)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 529485
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: c12sc(nc1CNC(=O)CC2c1c(OC2CCCC2)cccc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1OC1CCCC1)sc(n2)N(C)C
• InChI: InChI=1S/C20H25N3O2S/c1-23(2)20-22-16-12-21-18(24)11-15(19(16)26-20)14-9-5-6-10-17(14)25-13-7-3-4-8-13/h5-6,9-10,13,15H,3-4,7-8,11-12H2,1-2H3,(H,21,24)
• InChIKey: YOZMYSKAJQNSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5061693
• LogD (pH = 7.4): 3.5063725
• Log P: 3.506375
• Molar Refractivity: 103.2093 cm^3
• Polarizability: 39.5174 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -4.0
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4