3-methyl-5-propyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 646939
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)O
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C13H14O3/c1-3-4-9-5-6-11-10(7-9)8(2)12(16-11)13(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)
• InChIKey: CXYJWYLEEQXGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-propyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-propyl-1-benzofuran-2-carboxylic acid
• Synonyms: 3-methyl-5-propyl-1-benzofuran-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9398842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1088828
• LogD (pH = 7.4): 0.1446249
• Log P: 3.6259334
• Molar Refractivity: 61.3172 cm^3
• Polarizability: 24.248169 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.39
• LOG S: -4.54
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3