N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase ID: 744394
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H20N4O4/c1-21(9-13-12-5-2-3-6-14(12)26-20-13)16(23)10-22-17(24)11-25-15-7-4-8-19-18(15)22/h4,7-8H,2-3,5-6,9-11H2,1H3
• InChIKey: BBJHIUFLZJRQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• Synonyms: N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.194452
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5004341
• LogD (pH = 7.4): 0.5006929
• Log P: 0.50069624
• Molar Refractivity: 92.8439 cm^3
• Polarizability: 34.990288 Å^3
• Polar Surface Area: 88.77 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: 0.33
• LOG S: -3.39
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 4