2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase ID: 436288
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: N1(C(CC(=O)N(Cc2nc(on2)C)CC)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)Cc1noc(n1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-25(13-19-23-14(2)29-24-19)20(27)12-18-21(28)22-8-9-26(18)17-10-15-6-4-5-7-16(15)11-17/h4-7,17-18H,3,8-13H2,1-2H3,(H,22,28)
• InChIKey: AAUZDNVRNGCMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.656298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26373848
• LogD (pH = 7.4): 1.0748085
• Log P: 1.2097859
• Molar Refractivity: 109.2436 cm^3
• Polarizability: 41.25775 Å^3
• Polar Surface Area: 91.57 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: 0.21
• LOG S: -3.59
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6