2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase ID: 845405
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c12c(c(n(c1CCCC2=O)CCCC)C)CC(=O)NCc1nc(on1)C
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)NCc1noc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-4-5-9-23-12(2)14(19-15(23)7-6-8-16(19)24)10-18(25)20-11-17-21-13(3)26-22-17/h4-11H2,1-3H3,(H,20,25)
• InChIKey: BJEJTRMNMWFNOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• Synonyms: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.833501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8462982
• LogD (pH = 7.4): 1.8462968
• Log P: 1.8462982
• Molar Refractivity: 100.2436 cm^3
• Polarizability: 37.015213 Å^3
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.33
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 7