4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 558291
• Molecular Formular: C15H11ClN2O4
• Molecular Mass: 318.71184
• Monoisotopic Mass: 318.04073452
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1COc2c(N1Cc1cc3OCOc3cc1Cl)nccc2
• InChI: InChI=1S/C15H11ClN2O4/c16-10-5-13-12(21-8-22-13)4-9(10)6-18-14(19)7-20-11-2-1-3-17-15(11)18/h1-5H,6-8H2
• InChIKey: FXTUPJJEOBIWMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9469327
• LogD (pH = 7.4): 1.9472128
• Log P: 1.9472164
• Molar Refractivity: 77.2819 cm^3
• Polarizability: 30.13043 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -3.26
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 2