7-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 403497
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H18N4O3/c22-15-10-24-14-8-11(3-4-13(14)20-15)17(23)21-7-1-2-12(9-21)16-18-5-6-19-16/h3-6,8,12H,1-2,7,9-10H2,(H,18,19)(H,20,22)
• InChIKey: RWZIPFNOGVCTEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-{[3-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.349792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2732092
• LogD (pH = 7.4): 0.44003958
• Log P: 0.4828107
• Molar Refractivity: 88.7346 cm^3
• Polarizability: 32.92189 Å^3
• Polar Surface Area: 87.32 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: -0.27
• LOG S: -2.66
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 2