1-[3-(azocan-1-yl)propyl]-1H-1,3-benzodiazole

• ChemBase ID: 664417
• Molecular Formular: C17H25N3
• Molecular Mass: 271.4005
• Monoisotopic Mass: 271.20484782
• SMILES: n1cn(c2c1cccc2)CCCN1CCCCCCC1
• Canonical SMILES: C1CCCCN(CC1)CCCn1cnc2c1cccc2
• InChI: InChI=1S/C17H25N3/c1-2-6-11-19(12-7-3-1)13-8-14-20-15-18-16-9-4-5-10-17(16)20/h4-5,9-10,15H,1-3,6-8,11-14H2
• InChIKey: QSAHNUMEXZCILJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azocan-1-yl)propyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[3-(azocan-1-yl)propyl]-1,3-benzodiazole
• Synonyms: 1-[3-(1-azocanyl)propyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.39854553
• LogD (pH = 7.4): 0.34444565
• Log P: 3.301288
• Molar Refractivity: 84.0937 cm^3
• Polarizability: 33.856567 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.09
• LOG S: -3.15
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4