2-[2-(1H-1,3-benzodiazol-2-yl)-1-[(2S)-oxolan-2-yl]ethyl]-1H-1,3-benzodiazole

• ChemBase ID: 200125
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c1(nc2c([nH]1)cccc2)C(Cc1nc2c([nH]1)cccc2)[C@H]1OCCC1
• Canonical SMILES: C1CO[C@@H](C1)C(c1nc2c([nH]1)cccc2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O/c1-2-7-15-14(6-1)21-19(22-15)12-13(18-10-5-11-25-18)20-23-16-8-3-4-9-17(16)24-20/h1-4,6-9,13,18H,5,10-12H2,(H,21,22)(H,23,24)/t13?,18-/m0/s1
• InChIKey: HPCNQEOWJMLLPC-UWBLVGDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-1,3-benzodiazol-2-yl)-1-[(2S)-oxolan-2-yl]ethyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[2-(1H-1,3-benzodiazol-2-yl)-1-[(2S)-oxolan-2-yl]ethyl]-1H-1,3-benzodiazole

Database IDs

• PubChem SID: 164256035
• PubChem CID: 16399567

CALCULATED PROPERTIES

• Acid pKa: 11.947867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2025886
• LogD (pH = 7.4): 3.1572719
• Log P: 3.184252
• Molar Refractivity: 95.3796 cm^3
• Polarizability: 39.46577 Å^3
• Polar Surface Area: 66.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds