2-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1H-1,3-benzodiazole

• ChemBase ID: 689042
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1c([nH]c2c1cccc2C)/C=C/c1occc1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)/C=C/c1ccco1
• InChI: InChI=1S/C14H12N2O/c1-10-4-2-6-12-14(10)16-13(15-12)8-7-11-5-3-9-17-11/h2-9H,1H3,(H,15,16)/b8-7+
• InChIKey: FZNCFIJBLPWICH-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(furan-2-yl)ethenyl]-7-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(E)-2-(furan-2-yl)ethenyl]-4-methyl-3H-1,3-benzodiazole
• Synonyms: 2-[(E)-2-(2-furyl)vinyl]-7-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.932553
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9170244
• LogD (pH = 7.4): 3.3864975
• Log P: 3.3983688
• Molar Refractivity: 67.2575 cm^3
• Polarizability: 26.497828 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -3.85
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2