3-[3-oxo-4-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 360060
• Molecular Formular: C22H24F3N3O5
• Molecular Mass: 467.4382696
• Monoisotopic Mass: 467.16680554
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(=O)N(CC(C1)OCc1ccc(OC(F)(F)F)cc1)C(C)C
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CC(OCc2ccc(cc2)OC(F)(F)F)CN(C(=O)C1)C(C)C
• InChI: InChI=1S/C22H24F3N3O5/c1-15(2)28-12-19(32-14-16-5-7-18(8-6-16)33-22(23,24)25)11-26(13-20(28)29)21(30)17-4-3-9-27(31)10-17/h3-10,15,19H,11-14H2,1-2H3
• InChIKey: PCSFOIOGJPCTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-oxo-4-(propan-2-yl)-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepane-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-(4-isopropyl-3-oxo-6-{[4-(trifluoromethoxy)phenyl]methoxy}-1,4-diazepane-1-carbonyl)pyridin-1-ium-1-olate
• Synonyms: 1-isopropyl-4-[(1-oxido-3-pyridinyl)carbonyl]-6-{[4-(trifluoromethoxy)benzyl]oxy}-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.396252
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6820333
• LogD (pH = 7.4): 1.6820359
• Log P: 1.682036
• Molar Refractivity: 109.3804 cm^3
• Polarizability: 42.01808 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.24
• LOG S: -3.8
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 5