2,3-dimethyl-7-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase ID: 710536
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: c12[nH]c(c(c2cccc1c1nc(no1)Cc1cnccc1)C)C
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2c1onc(n1)Cc1cccnc1
• InChI: InChI=1S/C18H16N4O/c1-11-12(2)20-17-14(11)6-3-7-15(17)18-21-16(22-23-18)9-13-5-4-8-19-10-13/h3-8,10,20H,9H2,1-2H3
• InChIKey: ZAOSEIDFLVWGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-7-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC Traditional name: 2,3-dimethyl-7-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole
• Synonyms: 2,3-dimethyl-7-[3-(3-pyridinylmethyl)-1,2,4-oxadiazol-5-yl]-1H-indole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.9609585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5575697
• LogD (pH = 7.4): 3.70256
• Log P: 3.7048602
• Molar Refractivity: 100.2425 cm^3
• Polarizability: 34.928967 Å^3
• Polar Surface Area: 67.6 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -2.56
• Polar Surface Area: 67.6 Å^2