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

• ChemBase ID: 455500
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)CCC=C
• Canonical SMILES: C=CCCN1C(=O)C(CC(=O)OC)Oc2c1cccc2
• InChI: InChI=1S/C15H17NO4/c1-3-4-9-16-11-7-5-6-8-12(11)20-13(15(16)18)10-14(17)19-2/h3,5-8,13H,1,4,9-10H2,2H3
• InChIKey: LKHVNYIHLFUTEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(but-3-en-1-yl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[4-(but-3-en-1-yl)-3-oxo-2H-1,4-benzoxazin-2-yl]acetate
• Synonyms: methyl (4-but-3-en-1-yl-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): 1.7114375
• LogD (pH = 7.4): 1.7114375
• Log P: 1.7114375
• Molar Refractivity: 73.1571 cm^3
• Polarizability: 28.588522 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.38
• LOG S: -3.24
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6