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

• ChemBase ID: 852433
• Molecular Formular: C21H21N3OS
• Molecular Mass: 363.47594
• Monoisotopic Mass: 363.14053331
• SMILES: c12sc(nc1CNC(=O)CC2c1c(c2ccccc2)cccc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1c1ccccc1)sc(n2)N(C)C
• InChI: InChI=1S/C21H21N3OS/c1-24(2)21-23-18-13-22-19(25)12-17(20(18)26-21)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-11,17H,12-13H2,1-2H3,(H,22,25)
• InChIKey: DBHZEOIYJXJQDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.171573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.956364
• LogD (pH = 7.4): 3.9565673
• Log P: 3.95657
• Molar Refractivity: 105.4691 cm^3
• Polarizability: 41.307636 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.05
• LOG S: -4.46
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3