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

• ChemBase ID: 864693
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1cn(nc1)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C16H17N3O4/c1-18-9-11(8-17-18)10-19-12-5-3-4-6-13(12)23-14(16(19)21)7-15(20)22-2/h3-6,8-9,14H,7,10H2,1-2H3
• InChIKey: ZNCRDJITJWYUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{4-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• Synonyms: methyl {4-[(1-methyl-1H-pyrazol-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): 0.84377974
• LogD (pH = 7.4): 0.84385854
• Log P: 0.84385955
• Molar Refractivity: 92.7554 cm^3
• Polarizability: 31.503729 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.51
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5