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

• ChemBase ID: 742239
• Molecular Formular: C16H16N2O4S
• Molecular Mass: 332.37424
• Monoisotopic Mass: 332.083078
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1c(ncs1)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1scnc1C
• InChI: InChI=1S/C16H16N2O4S/c1-10-14(23-9-17-10)8-18-11-5-3-4-6-12(11)22-13(16(18)20)7-15(19)21-2/h3-6,9,13H,7-8H2,1-2H3
• InChIKey: QAJQZVCHABYNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• Synonyms: methyl {4-[(4-methyl-1,3-thiazol-5-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): 1.3383662
• LogD (pH = 7.4): 1.338599
• Log P: 1.3386018
• Molar Refractivity: 83.436 cm^3
• Polarizability: 32.49599 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: 1.91
• LOG S: -3.25
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 5