5-methyl-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)hexanoic acid

• ChemBase ID: 540110
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C(=O)(NC(CC(=O)O)CC(C)C)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(CC(NC(=O)c1ccc(cc1)OCC(=C)C)CC(=O)O)C
• InChI: InChI=1S/C18H25NO4/c1-12(2)9-15(10-17(20)21)19-18(22)14-5-7-16(8-6-14)23-11-13(3)4/h5-8,12,15H,3,9-11H2,1-2,4H3,(H,19,22)(H,20,21)
• InChIKey: HRKAJHAXUWEDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)hexanoic acid
• IUPAC Traditional name: 5-methyl-3-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}formamido)hexanoic acid
• Synonyms: 5-methyl-3-({4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}amino)hexanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.074567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8121389
• LogD (pH = 7.4): 0.13542609
• Log P: 3.2501833
• Molar Refractivity: 88.8174 cm^3
• Polarizability: 34.369007 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.86
• LOG S: -4.83
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9