methyl 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase ID: 782654
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1nnc(o1)CC
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H17N3O5/c1-3-13-17-18-14(24-13)9-19-10-6-4-5-7-11(10)23-12(16(19)21)8-15(20)22-2/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: IZBMGNHAAWNOCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• Synonyms: methyl {4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.29420623
• LogD (pH = 7.4): 0.29420626
• Log P: 0.29420626
• Molar Refractivity: 83.1722 cm^3
• Polarizability: 31.721313 Å^3
• Polar Surface Area: 94.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.06
• LOG S: -2.97
• Polar Surface Area: 94.76 Å^2
• Rotatable Bonds: 6