methyl 2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase ID: 524788
• Molecular Formular: C16H16N2O5
• Molecular Mass: 316.30864
• Monoisotopic Mass: 316.10592162
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nc(oc1)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1coc(n1)C
• InChI: InChI=1S/C16H16N2O5/c1-10-17-11(9-22-10)8-18-12-5-3-4-6-13(12)23-14(16(18)20)7-15(19)21-2/h3-6,9,14H,7-8H2,1-2H3
• InChIKey: GPIURARQEVSDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• Synonyms: methyl {4-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56242085
• LogD (pH = 7.4): 0.56242746
• Log P: 0.5624275
• Molar Refractivity: 78.4799 cm^3
• Polarizability: 30.717396 Å^3
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.18
• LOG S: -2.52
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 5