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

• ChemBase ID: 386851
• Molecular Formular: C16H18FN3OS
• Molecular Mass: 319.3970232
• Monoisotopic Mass: 319.11546143
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(c(cc1)F)C)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(c(c1)C)F)sc(n2)N(C)C
• InChI: InChI=1S/C16H18FN3OS/c1-9-6-10(4-5-12(9)17)11-7-14(21)18-8-13-15(11)22-16(19-13)20(2)3/h4-6,11H,7-8H2,1-3H3,(H,18,21)
• InChIKey: GARJZGYTECSMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.251809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9652617
• LogD (pH = 7.4): 2.9654648
• Log P: 2.965468
• Molar Refractivity: 85.5905 cm^3
• Polarizability: 31.828033 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.11
• LOG S: -3.33
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2