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

• ChemBase ID: 773753
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c12c(n(c(c1CC(=O)NCc1nc(on1)C)C)CCC)CC(CC2=O)(C)C
• Canonical SMILES: CCCn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1noc(n1)C
• InChI: InChI=1S/C20H28N4O3/c1-6-7-24-12(2)14(19-15(24)9-20(4,5)10-16(19)25)8-18(26)21-11-17-22-13(3)27-23-17/h6-11H2,1-5H3,(H,21,26)
• InChIKey: QKEBNJUJEDUQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.892103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0951734
• LogD (pH = 7.4): 2.095172
• Log P: 2.0951734
• Molar Refractivity: 104.6663 cm^3
• Polarizability: 38.84901 Å^3
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.27
• LOG S: -3.85
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 6