2-{1-[(4Z)-hept-4-en-1-yl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 683135
• Molecular Formular: C17H23N3
• Molecular Mass: 269.38462
• Monoisotopic Mass: 269.18919775
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)CCC/C=C\CC
• Canonical SMILES: CC/C=C\CCCN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H23N3/c1-2-3-4-5-8-11-20-12-14(13-20)17-18-15-9-6-7-10-16(15)19-17/h3-4,6-7,9-10,14H,2,5,8,11-13H2,1H3,(H,18,19)/b4-3-
• InChIKey: XYVUIDKUDVXZHN-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4Z)-hept-4-en-1-yl]azetidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(4Z)-hept-4-en-1-yl]azetidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(4Z)-hept-4-en-1-yl]azetidin-3-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68578184
• LogD (pH = 7.4): 2.5601861
• Log P: 3.5875554
• Molar Refractivity: 84.4187 cm^3
• Polarizability: 33.625957 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.1
• LOG S: -3.66
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6