1-{1-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-2-yl}ethan-1-ol

• ChemBase ID: 191857
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: n1(c(nc2c1cccc2)C(O)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1c(nc2c1cccc2)C(O)C
• InChI: InChI=1S/C17H18N2O2/c1-12(20)17-18-14-8-4-5-9-15(14)19(17)11-13-7-3-6-10-16(13)21-2/h3-10,12,20H,11H2,1-2H3
• InChIKey: PDQDDMBMDUHXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247767
• PubChem CID: 2936249

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.8847122
• LogD (pH = 7.4): 2.9240355
• Log P: 2.924563
• Molar Refractivity: 81.5778 cm^3
• Polarizability: 32.84003 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.83658
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds