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

• ChemBase ID: 763617
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c12sc(nc1CNC(=O)CC2c1c2c(nccc2)c(cc1)C)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c3c1cccn3)C)sc(n2)N(C)C
• InChI: InChI=1S/C19H20N4OS/c1-11-6-7-12(13-5-4-8-20-17(11)13)14-9-16(24)21-10-15-18(14)25-19(22-15)23(2)3/h4-8,14H,9-10H2,1-3H3,(H,21,24)
• InChIKey: WMKFWEKQGQTLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.962123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9579644
• LogD (pH = 7.4): 2.98013
• Log P: 2.9804206
• Molar Refractivity: 99.2954 cm^3
• Polarizability: 38.72692 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.35
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2