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

• ChemBase ID: 439511
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c12sc(nc1CNC(=O)CC2c1c(nc2c(c1)cccc2C)O)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc3cccc(c3nc1O)C)sc(n2)N(C)C
• InChI: InChI=1S/C19H20N4O2S/c1-10-5-4-6-11-7-13(18(25)22-16(10)11)12-8-15(24)20-9-14-17(12)26-19(21-14)23(2)3/h4-7,12H,8-9H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: XQDZNWLOURGVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2710457
• LogD (pH = 7.4): 3.271276
• Log P: 3.2713127
• Molar Refractivity: 101.5898 cm^3
• Polarizability: 39.335587 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.54
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2