2-[1-(oxolan-2-yl)propan-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 200375
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: c1(nc2c([nH]1)cccc2)C(CC1OCCC1)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)CC1CCCO1
• InChI: InChI=1S/C14H18N2O/c1-10(9-11-5-4-8-17-11)14-15-12-6-2-3-7-13(12)16-14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,15,16)
• InChIKey: PGKXHOXFSIQBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256285
• PubChem CID: 4561008

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.148281
• LogD (pH = 7.4): 2.7250032
• Log P: 2.742672
• Molar Refractivity: 67.1027 cm^3
• Polarizability: 27.44563 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.410541
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds