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

• ChemBase ID: 787025
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1nnc(o1)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)NCc1nnc(o1)C)C
• InChI: InChI=1S/C21H30N4O3/c1-12(2)11-25-13(3)15(20-16(25)8-21(5,6)9-17(20)26)7-18(27)22-10-19-24-23-14(4)28-19/h12H,7-11H2,1-6H3,(H,22,27)
• InChIKey: RUPNFXSBZHHCLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.794678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.336335
• LogD (pH = 7.4): 1.3363334
• Log P: 1.336335
• Molar Refractivity: 109.2637 cm^3
• Polarizability: 40.683872 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: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -4.78
• Polar Surface Area: 90.02 Å^2
• Rotatable Bonds: 5