2,5,7-trimethyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole

• ChemBase ID: 496334
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)Cc1nc(no1)CCC
• Canonical SMILES: CCCc1noc(n1)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C17H21N3O/c1-5-6-15-19-16(21-20-15)9-13-12(4)18-17-11(3)7-10(2)8-14(13)17/h7-8,18H,5-6,9H2,1-4H3
• InChIKey: WJDPVRDZMVSPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,7-trimethyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole
• IUPAC Traditional name: 2,5,7-trimethyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole
• Synonyms: 2,5,7-trimethyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.608477
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6643033
• LogD (pH = 7.4): 4.664304
• Log P: 4.664304
• Molar Refractivity: 86.0076 cm^3
• Polarizability: 32.736084 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.91
• LOG S: -4.6
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4