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

• ChemBase ID: 641591
• Molecular Formular: C11H12N6O2
• Molecular Mass: 260.25198
• Monoisotopic Mass: 260.10217365
• SMILES: N1(c2c(OCC1=O)cccn2)CCCn1nnnc1
• Canonical SMILES: O=C1COc2c(N1CCCn1cnnn1)nccc2
• InChI: InChI=1S/C11H12N6O2/c18-10-7-19-9-3-1-4-12-11(9)17(10)6-2-5-16-8-13-14-15-16/h1,3-4,8H,2,5-7H2
• InChIKey: YZMGKJNTRWTHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7636998
• LogD (pH = 7.4): -0.7633923
• Log P: -0.7633884
• Molar Refractivity: 78.5286 cm^3
• Polarizability: 24.56196 Å^3
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.66
• LOG S: -1.84
• Polar Surface Area: 86.03 Å^2
• Rotatable Bonds: 4