2-[3-oxo-4-(pent-4-en-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetic acid

• ChemBase ID: 457819
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)O)CCCC=C
• Canonical SMILES: C=CCCCN1C(=O)C(CC(=O)O)Oc2c1cccc2
• InChI: InChI=1S/C15H17NO4/c1-2-3-6-9-16-11-7-4-5-8-12(11)20-13(15(16)19)10-14(17)18/h2,4-5,7-8,13H,1,3,6,9-10H2,(H,17,18)
• InChIKey: QLHLCKAYRJOFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-4-(pent-4-en-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetic acid
• IUPAC Traditional name: [3-oxo-4-(pent-4-en-1-yl)-2H-1,4-benzoxazin-2-yl]acetic acid
• Synonyms: (3-oxo-4-pent-4-en-1-yl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.014031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51409674
• LogD (pH = 7.4): -1.1408547
• Log P: 2.010112
• Molar Refractivity: 72.989 cm^3
• Polarizability: 28.341267 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -3.29
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6