1-{[4-(1,2-oxazinane-2-carbonyl)-1,3-oxazol-2-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 521948
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: c1(C(=O)N2OCCCC2)nc(oc1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(c1coc(n1)Cn1cnc2c1cccc2)N1CCCCO1
• InChI: InChI=1S/C16H16N4O3/c21-16(20-7-3-4-8-23-20)13-10-22-15(18-13)9-19-11-17-12-5-1-2-6-14(12)19/h1-2,5-6,10-11H,3-4,7-9H2
• InChIKey: GHFJOSBSWCXKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1,2-oxazinane-2-carbonyl)-1,3-oxazol-2-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{[4-(1,2-oxazinane-2-carbonyl)-1,3-oxazol-2-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-{[4-(1,2-oxazinan-2-ylcarbonyl)-1,3-oxazol-2-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1858364
• LogD (pH = 7.4): 1.4579741
• Log P: 1.4634541
• Molar Refractivity: 81.9052 cm^3
• Polarizability: 32.16779 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.17
• LOG S: -2.2
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 3