N-methyl-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: 650382
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: n1(c2c(c(c1C)CC(=O)N(Cc1nnc(o1)C)C)C(=O)CC(C2)(C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(C)c(c2c1CC(C)(C)CC2=O)CC(=O)N(Cc1nnc(o1)C)C)C
• InChI: InChI=1S/C22H32N4O3/c1-13(2)11-26-14(3)16(21-17(26)9-22(5,6)10-18(21)27)8-20(28)25(7)12-19-24-23-15(4)29-19/h13H,8-12H2,1-7H3
• InChIKey: JVJNHSRGFDAOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-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-methyl-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.381489
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.560011
• LogD (pH = 7.4): 1.560011
• Log P: 1.560011
• Molar Refractivity: 114.1604 cm^3
• Polarizability: 42.519634 Å^3
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.41
• LOG S: -4.3
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 5