{[(2-ethoxynaphthalen-1-yl)formamido]methyl}boronic acid

• ChemBase ID: 2554
• Molecular Formular: C14H16BNO4
• Molecular Mass: 273.09214
• Monoisotopic Mass: 273.1172384
• SMILES: CCOc1c(C(=O)NCB(O)O)c2c(cccc2)cc1
• Canonical SMILES: CCOc1ccc2c(c1C(=O)NCB(O)O)cccc2
• InChI: InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
• InChIKey: VGXJNGVFESCMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2-ethoxynaphthalen-1-yl)formamido]methyl}boronic acid
• IUPAC Traditional name: [(2-ethoxynaphthalen-1-yl)formamido]methylboronic acid
• Synonyms: [(2-Ethoxy-1-Naphthoyl)Amino]Methylboronic Acid

Database IDs

• PubChem SID: 160966004; 46508531
• PubChem CID: 5288987

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.350285
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2103999
• LogD (pH = 7.4): 2.2103999
• Log P: 2.2104
• Molar Refractivity: 71.5483 cm^3
• Polarizability: 30.088379 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.45
• LOG S: -3.52
• Solubility (Water): 8.15e-02 g/l

DETAILS

DrugBank - DB02841

Drug information: experimental