N-(8-fluoro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 554608
• Molecular Formular: C19H22FN5O3
• Molecular Mass: 387.4080832
• Monoisotopic Mass: 387.17066781
• SMILES: C(=O)(N1CCC(Cn2c(ncc2)C)CC1)Nc1cc2c(OCC(=O)N2)c(c1)F
• Canonical SMILES: O=C1COc2c(N1)cc(cc2F)NC(=O)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H22FN5O3/c1-12-21-4-7-25(12)10-13-2-5-24(6-3-13)19(27)22-14-8-15(20)18-16(9-14)23-17(26)11-28-18/h4,7-9,13H,2-3,5-6,10-11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: DLFFHCUDIBFKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.256064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26507297
• LogD (pH = 7.4): 0.5032348
• Log P: 0.74758685
• Molar Refractivity: 103.0058 cm^3
• Polarizability: 37.524208 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.78
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3