N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide

• ChemBase ID: 717386
• Molecular Formular: C18H17N3O5
• Molecular Mass: 355.34468
• Monoisotopic Mass: 355.11682066
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H17N3O5/c1-20(8-12-4-5-13-15(7-12)26-11-25-13)16(22)9-21-17(23)10-24-14-3-2-6-19-18(14)21/h2-7H,8-11H2,1H3
• InChIKey: ZYVINNYQOARSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.211016
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.46130344
• LogD (pH = 7.4): 0.46156123
• Log P: 0.4615645
• Molar Refractivity: 90.1773 cm^3
• Polarizability: 34.970825 Å^3
• Polar Surface Area: 81.2 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: 0.64
• LOG S: -2.34
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 4