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

• ChemBase ID: 614380
• Molecular Formular: C13H14FNO4
• Molecular Mass: 267.2529632
• Monoisotopic Mass: 267.09068615
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CCF
• Canonical SMILES: FCCN1C(=O)C(CC(=O)OC)Oc2c1cccc2
• InChI: InChI=1S/C13H14FNO4/c1-18-12(16)8-11-13(17)15(7-6-14)9-4-2-3-5-10(9)19-11/h2-5,11H,6-8H2,1H3
• InChIKey: RSPBOZMNFIRXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89251614
• LogD (pH = 7.4): 0.89251614
• Log P: 0.89251614
• Molar Refractivity: 63.8396 cm^3
• Polarizability: 24.950615 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -2.45
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4