2-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,3-benzodiazole

• ChemBase ID: 61380
• Molecular Formular: C20H18N2O
• Molecular Mass: 302.36972
• Monoisotopic Mass: 302.14191321
• SMILES: c1(nc2c([nH]1)cccc2)C(c1cc2c(cc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H18N2O/c1-13(20-21-18-5-3-4-6-19(18)22-20)14-7-8-16-12-17(23-2)10-9-15(16)11-14/h3-13H,1-2H3,(H,21,22)
• InChIKey: UDIAOOPLLRAFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,3-benzodiazole
• Synonyms: 2-[1-(6-Methoxy-2-naphthyl)ethyl]-1H-benzimidazole

Database IDs

• MDL Number: MFCD05900481
• PubChem SID: 162027121
• PubChem CID: 2960252

CALCULATED PROPERTIES

• Acid pKa: 12.125583
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1657543
• LogD (pH = 7.4): 4.5820723
• Log P: 4.5917006
• Molar Refractivity: 91.619 cm^3
• Polarizability: 38.0234 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false