2-[butyl(4-hydroxybutyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid

• ChemBase ID: 377537
• Molecular Formular: C17H26FNO4
• Molecular Mass: 327.3910432
• Monoisotopic Mass: 327.18458654
• SMILES: c1(C(C(=O)O)N(CCCC)CCCCO)c(ccc(c1)F)OC
• Canonical SMILES: OCCCCN(C(c1cc(F)ccc1OC)C(=O)O)CCCC
• InChI: InChI=1S/C17H26FNO4/c1-3-4-9-19(10-5-6-11-20)16(17(21)22)14-12-13(18)7-8-15(14)23-2/h7-8,12,16,20H,3-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: RCKYDWYFJXNZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[butyl(4-hydroxybutyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetic acid
• IUPAC Traditional name: [butyl(4-hydroxybutyl)amino](5-fluoro-2-methoxyphenyl)acetic acid
• Synonyms: [butyl(4-hydroxybutyl)amino](5-fluoro-2-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4488592
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07159599
• LogD (pH = 7.4): 0.066112295
• Log P: 0.071575135
• Molar Refractivity: 86.7861 cm^3
• Polarizability: 33.614403 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.82
• LOG S: -4.35
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 11