5-chloro-2-{3-[2-(furan-3-yl)-1H-imidazol-1-yl]propyl}-1H-1,3-benzodiazole

• ChemBase ID: 470793
• Molecular Formular: C17H15ClN4O
• Molecular Mass: 326.7802
• Monoisotopic Mass: 326.0934388
• SMILES: c1(c2cocc2)n(ccn1)CCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCCn1ccnc1c1cocc1
• InChI: InChI=1S/C17H15ClN4O/c18-13-3-4-14-15(10-13)21-16(20-14)2-1-7-22-8-6-19-17(22)12-5-9-23-11-12/h3-6,8-11H,1-2,7H2,(H,20,21)
• InChIKey: UDLYQVVVYUKVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-{3-[2-(furan-3-yl)-1H-imidazol-1-yl]propyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-{3-[2-(furan-3-yl)imidazol-1-yl]propyl}-1H-1,3-benzodiazole
• Synonyms: 5-chloro-2-{3-[2-(3-furyl)-1H-imidazol-1-yl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4956634
• LogD (pH = 7.4): 3.4320521
• Log P: 3.457084
• Molar Refractivity: 98.6338 cm^3
• Polarizability: 35.41836 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.14
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 5