4-phenoxy-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 5106
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: n1c(cccc1)CNC(=O)c1ccc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)Oc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)
• InChIKey: HVLSCZSVTCNAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-phenoxy-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE

Database IDs

• PubChem SID: 160968536; 99443930
• PubChem CID: 2352168

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1181521
• LogD (pH = 7.4): 3.1358907
• Log P: 3.136122
• Molar Refractivity: 88.2074 cm^3
• Polarizability: 34.025616 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.4
• LOG S: -4.44
• Solubility (Water): 1.10e-02 g/l

DETAILS

DrugBank - DB07459

Drug information: experimental