1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol

• ChemBase ID: 191744
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: c1(nc2c(n1C/C=C/c1ccccc1)cccc2)C(O)C
• Canonical SMILES: CC(c1nc2c(n1C/C=C/c1ccccc1)cccc2)O
• InChI: InChI=1S/C18H18N2O/c1-14(21)18-19-16-11-5-6-12-17(16)20(18)13-7-10-15-8-3-2-4-9-15/h2-12,14,21H,13H2,1H3/b10-7+
• InChIKey: OHNGNSRKAPGHGA-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-{1-[(2E)-3-phenylprop-2-en-1-yl]-1,3-benzodiazol-2-yl}ethanol

Database IDs

• PubChem SID: 164247654
• PubChem CID: 5293365

CALCULATED PROPERTIES

• Acid pKa: 13.837119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.651849
• LogD (pH = 7.4): 3.6916163
• Log P: 3.6921499
• Molar Refractivity: 85.4332 cm^3
• Polarizability: 33.979725 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds