3-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid

• ChemBase ID: 535481
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C(=O)(NC(CC(=O)O)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NC(CC(=O)O)C
• InChI: InChI=1S/C15H19NO4/c1-10(2)9-20-13-6-4-5-12(8-13)15(19)16-11(3)7-14(17)18/h4-6,8,11H,1,7,9H2,2-3H3,(H,16,19)(H,17,18)
• InChIKey: GSQAMIGGBMSAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid
• IUPAC Traditional name: 3-({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)butanoic acid
• Synonyms: 3-({3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7723763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26718476
• LogD (pH = 7.4): -1.2787818
• Log P: 1.9960731
• Molar Refractivity: 75.1438 cm^3
• Polarizability: 28.85976 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -3.28
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7