methyl 2-[3-oxo-4-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

• ChemBase ID: 865618
• Molecular Formular: C15H14N2O4S
• Molecular Mass: 318.34766
• Monoisotopic Mass: 318.06742794
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1scnc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cncs1
• InChI: InChI=1S/C15H14N2O4S/c1-20-14(18)6-13-15(19)17(8-10-7-16-9-22-10)11-4-2-3-5-12(11)21-13/h2-5,7,9,13H,6,8H2,1H3
• InChIKey: TUBOUFHJCBIUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2071611
• LogD (pH = 7.4): 1.2072308
• Log P: 1.2072318
• Molar Refractivity: 78.8445 cm^3
• Polarizability: 30.748266 Å^3
• Polar Surface Area: 68.73 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: 1.45
• LOG S: -2.76
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5