5-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-2-hydroxybenzoic acid

• ChemBase ID: 550268
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CC1OCCC1)CC)O
• Canonical SMILES: CCN(Cc1ccc(c(c1)C(=O)O)O)CC1CCCO1
• InChI: InChI=1S/C15H21NO4/c1-2-16(10-12-4-3-7-20-12)9-11-5-6-14(17)13(8-11)15(18)19/h5-6,8,12,17H,2-4,7,9-10H2,1H3,(H,18,19)
• InChIKey: ZUNFKFWDQHHTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-2-hydroxybenzoic acid
• Synonyms: 5-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}-2-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3496625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03703708
• LogD (pH = 7.4): -0.051327676
• Log P: -0.037272796
• Molar Refractivity: 76.8411 cm^3
• Polarizability: 29.492622 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -2.72
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6