3-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]heptanoic acid

• ChemBase ID: 678202
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC(CC(=O)O)CCCC
• Canonical SMILES: CCCCC(NC(=O)c1oc2c(c1C)ccc(c2)OC)CC(=O)O
• InChI: InChI=1S/C18H23NO5/c1-4-5-6-12(9-16(20)21)19-18(22)17-11(2)14-8-7-13(23-3)10-15(14)24-17/h7-8,10,12H,4-6,9H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: RTLYCXRKJKONQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]heptanoic acid
• IUPAC Traditional name: 3-[(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]heptanoic acid
• Synonyms: 3-{[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]amino}heptanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.677959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1435356
• LogD (pH = 7.4): 0.3656871
• Log P: 3.0256677
• Molar Refractivity: 89.1849 cm^3
• Polarizability: 35.24158 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.76
• LOG S: -4.84
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 8