4-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 440590
• Molecular Formular: C16H14N4O2
• Molecular Mass: 294.30796
• Monoisotopic Mass: 294.11167571
• SMILES: N1(c2c(OCC1=O)cccn2)CCn1cnc2c1cccc2
• Canonical SMILES: O=C1COc2c(N1CCn1cnc3c1cccc3)nccc2
• InChI: InChI=1S/C16H14N4O2/c21-15-10-22-14-6-3-7-17-16(14)20(15)9-8-19-11-18-12-4-1-2-5-13(12)19/h1-7,11H,8-10H2
• InChIKey: BAILAGJZVANQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-1,3-benzodiazol-1-yl)ethyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-[2-(1,3-benzodiazol-1-yl)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-[2-(1H-benzimidazol-1-yl)ethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0053949
• LogD (pH = 7.4): 1.3008937
• Log P: 1.3071202
• Molar Refractivity: 79.9938 cm^3
• Polarizability: 31.851135 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -2.34
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3