N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

• ChemBase ID: 374501
• Molecular Formular: C16H16FN5O3S
• Molecular Mass: 377.3933432
• Monoisotopic Mass: 377.09578862
• SMILES: c1(N2CCN(C(=O)Nc3cc4c(OCC(=O)N4)c(c3)F)CC2)nccs1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C16H16FN5O3S/c17-11-7-10(8-12-14(11)25-9-13(23)20-12)19-15(24)21-2-4-22(5-3-21)16-18-1-6-26-16/h1,6-8H,2-5,9H2,(H,19,24)(H,20,23)
• InChIKey: MUZUVFNRSALSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(8-fluoro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide
• Synonyms: N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.255814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.328373
• LogD (pH = 7.4): 1.3300359
• Log P: 1.3301154
• Molar Refractivity: 95.6049 cm^3
• Polarizability: 34.365257 Å^3
• Polar Surface Area: 86.8 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: 0.35
• LOG S: -3.56
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 2