2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(furan-2-yl)ethyl]acetamide

• ChemBase ID: 694439
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1occc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCCc1ccco1
• InChI: InChI=1S/C21H25N3O3/c25-20(22-8-7-18-6-3-11-27-18)14-19-21(26)23-9-10-24(19)17-12-15-4-1-2-5-16(15)13-17/h1-6,11,17,19H,7-10,12-14H2,(H,22,25)(H,23,26)
• InChIKey: ZWMHZHKPARBJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4654332
• LogD (pH = 7.4): 1.0107143
• Log P: 1.2145165
• Molar Refractivity: 102.2871 cm^3
• Polarizability: 39.379303 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -2.3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6