{1-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 192688
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: n1(c(nc2c1cccc2)CO)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C17H18N2O3/c1-21-15-8-7-12(9-16(15)22-2)10-19-14-6-4-3-5-13(14)18-17(19)11-20/h3-9,20H,10-11H2,1-2H3
• InChIKey: GLDPZQIBEOTWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {1-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodiazol-2-yl}methanol

Database IDs

• PubChem SID: 164248598
• PubChem CID: 755586

CALCULATED PROPERTIES

• Acid pKa: 13.969607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1517313
• LogD (pH = 7.4): 2.1975086
• Log P: 2.1981273
• Molar Refractivity: 83.5471 cm^3
• Polarizability: 33.49497 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds