5-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-1H-indole

• ChemBase ID: 589284
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: c1(n(c2cc3c([nH]cc3)cc2)ccn1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nccn1c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C16H13N3O/c1-11-2-5-15(20-11)16-18-8-9-19(16)13-3-4-14-12(10-13)6-7-17-14/h2-10,17H,1H3
• InChIKey: DHAUFBAMLPXCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]-1H-indole
• IUPAC Traditional name: 5-[2-(5-methylfuran-2-yl)imidazol-1-yl]-1H-indole
• Synonyms: 5-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.210012
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0694106
• LogD (pH = 7.4): 3.1190715
• Log P: 3.1197505
• Molar Refractivity: 97.7351 cm^3
• Polarizability: 31.593134 Å^3
• Polar Surface Area: 46.75 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: 3.6
• LOG S: -4.2
• Polar Surface Area: 46.75 Å^2
• Rotatable Bonds: 2