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

• ChemBase ID: 553534
• Molecular Formular: C17H18FN5O3
• Molecular Mass: 359.3549232
• Monoisotopic Mass: 359.13936768
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1cc2c(OCC(=O)N2)c(c1)F
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N1CCCC(C1)c1cc[nH]n1
• InChI: InChI=1S/C17H18FN5O3/c18-12-6-11(7-14-16(12)26-9-15(24)21-14)20-17(25)23-5-1-2-10(8-23)13-3-4-19-22-13/h3-4,6-7,10H,1-2,5,8-9H2,(H,19,22)(H,20,25)(H,21,24)
• InChIKey: QFVMKHFRLMSXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.255607
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1099086
• LogD (pH = 7.4): 1.109938
• Log P: 1.1099967
• Molar Refractivity: 94.2957 cm^3
• Polarizability: 34.017056 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.13
• LOG S: -2.79
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 2