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

• ChemBase ID: 192770
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: n1(c(nc2c1cccc2)C(O)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cn1c(nc2c1cccc2)C(O)C
• InChI: InChI=1S/C18H20N2O3/c1-12(21)18-19-14-6-4-5-7-15(14)20(18)11-13-8-9-16(22-2)17(10-13)23-3/h4-10,12,21H,11H2,1-3H3
• InChIKey: QSXJTYMXIOKRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248680
• PubChem CID: 3835157

CALCULATED PROPERTIES

• Acid pKa: 13.836653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7269816
• LogD (pH = 7.4): 2.7663636
• Log P: 2.7668915
• Molar Refractivity: 88.041 cm^3
• Polarizability: 35.33875 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